Phenanthrene (CED0001802)

Record Information
Version1.0
Creation Date2009-03-06 18:58:21 UTC
Update Date2026-03-31 17:46:26 UTC
SynCED IDCED0001802
Secondary Accession Numbers
  • CHEM000215
  • T3D0246
Identification
Common NamePhenanthrene
ClassSmall Molecule
Description
Phenanthrene belongs to the phenanthrenes and derivatives, a class of benzenoids within the organic compounds. It has the formula C14H10 and an average molecular weight of 178.23 g/mol. At room temperature, this exogenous compound exists as a solid. It acts as a biological inhibitor and an environmental contaminant (PMC10909871 ). Phenanthrene is associated with 36 recorded sources, including indoor air, drinking water, and various household cleaning and consumer products such as soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and non electric simulated smoking devices. It is found in food processing and cookware, specifically in the preparation of malt, food preservation, food contact materials, and fermentation processes for beer. Additionally, it is found in building and construction materials, such as sunshades awnings or outside screens, and electrical and electronic equipment, including discharge lamps, electric switches, antennas, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials. Regarding plastics, phenanthrene is used in low-density polyethylene and high-density polyethylene, is present in polyvinyl chloride, and is released in polystyrene, polyethylene terephthalate, and polypropylene. Recorded exposure routes include touch, oral, and inhalation (PMC4735870 , PMC7364716 ). The compound targets five proteins: the estrogen receptor beta (ESR2), estrogen receptor (ESR1), cytochrome P450 1B1 (CYP1B1), glycine N-methyltransferase (GNMT), and aryl hydrocarbon receptor (AHR). Binding to the GNMT or AHR proteins induces the expression of cytochrome P450 enzymes, particularly CYP1B1, CYP1A2, and CYP1A1. These enzymes metabolize phenanthrene into toxic intermediates, such as phenols, quinones, dihydrodiols, and epoxide intermediates. These reactive metabolites covalently bind to other cellular macromolecules and DNA, which initiates carcinogenesis and mutagenesis.
Contaminant Type
  • Aromatic Hydrocarbon
  • Food Toxin
  • Industrial By-product/Pollutant
  • Industrial/Workplace Toxin
  • Natural Compound
  • Organic Compound
  • Pollutant
  • Polycyclic Aromatic Hydrocarbon
Chemical Structure
Synonyms
ValueSource
PhenanthraceneChEBI
PhenanthrenChEBI
Chemical FormulaC14H10
Average Molecular Mass178.229 g/mol
Monoisotopic Mass178.078 g/mol
CAS Registry Number85-01-8
IUPAC Namephenanthrene
Traditional Namephenanthrene
SMILESC1=CC=C2C(C=CC3=CC=CC=C23)=C1
InChI IdentifierInChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
InChI KeyYNPNZTXNASCQKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical Roles
  • environmental contaminant ?A chemical substance, natural or synthetic, that when present in sufficient concentrations is harmful to organisms and the environment.
Organoleptic Effects
  • white colour ?
  • colorless colour ?
  • bitter taste ?
  • green colour ?
  • reddish brown colour ?
Physical Properties
StateSolid
AppearanceColorless solid.
Experimental Properties
PropertyValue
Melting Point99.2°C
Boiling PointNot Available
Solubility0.00115 mg/mL at 25 °C [SCHWARZ,FP (1977)]
Predicted Properties
PropertyValueSource
Water Solubility0.00034 g/LALOGPS
logP4.55ALOGPS
logP3.95ChemAxon
logS-5.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.96 m³·mol⁻¹ChemAxon
Polarizability20.43 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-004i-0900000000-73152ac8902a46a51b0eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-9b7fcb41bcf755cbca82Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-e07754c44a96c14bf7b0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-0900000000-fcb3480d5ef5e6c5c5c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-309955037ba0840b44e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-309955037ba0840b44e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-de91208ace0944a1f046Not AvailableView Spectrum
MSMS Spectrumsplash10-004i-3900000000-2c8c905707eff1036da1Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
700.0 mg/kg MouseLD50OralexperimentalNot Available7
700.0 mg/kg MouseLD50IntraperitonealexperimentalNot Available7
56.0 mg/kg MouseLD50IntravenousexperimentalNot Available7
100.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
100.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
100.0 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
150.0 mg/kg-day RatLOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
150.0 mg/kg-day RatNOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
150.0 mg/kg-day RatLOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
100.0 mg/kg-day MouseLOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
50.0 mg/kg-day MouseNOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
150.0 mg/kg-day RatLOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
100.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
1.0 mg/10 g bdwt RatNOELdermalexperimentalNot AvailableECOTOX - EPA ORD
150.0 mg/kg-day RatNOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
1.0 mg RatNOELinjectionexperimentalNot AvailableECOTOX - EPA ORD
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityThe ability of PAH's to bind to blood proteins such as albumin allows them to be transported throughout the body. Many PAH's induce the expression of cytochrome P450 enzymes, especially CYP1A1, CYP1A2, and CYP1B1, by binding to the aryl hydrocarbon receptor or glycine N-methyltransferase protein. These enzymes metabolize PAH's into their toxic intermediates. The reactive metabolites of PAHs (epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations) covalently bind to DNA and other cellular macromolecules, initiating mutagenesis and carcinogenesis. (4, 5, 2, 3)
Carcinogenicity (IARC Classification)3, not classifiable as to its carcinogenicity to humans. (6)
Minimum Risk LevelNot Available
SymptomsAcute exposure to PAHs causes irritation and inflammation of the skin and lung tissue. (1)
TreatmentThere is no known antidote for PAHs. Exposure is usually handled with symptomatic treatment. (4)
Health Effects
Health EffectRelationshipDirectionDescriptionReference
cancerAssociated With?Not AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC11326954
asthmaAssociated With?Not AvailableA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC6839706 , PMC12560451
diabetes mellitusAssociated With?increaseA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC11946043
necrosisAssociated With?increaseA disorder characterized as a form of cell injury which results in the premature death of cells in living tissue by autolysis.PMC12474153
hyperuricemiaAssociated With?Not AvailableA disorder characterized by laboratory test results that indicate an elevation in the concentration of uric acid. (NCI CTCAE)PMC13417692
hyperactivityAssociated With?Not AvailableA condition characterized by increased movement, impulsive actions, and a shorter attention span, and being easily distracted.PMC5820187
allergic asthmaAssociated With?Not AvailableNot AvailablePMC6839706
phenylketonuriaElevated in Blood InNot AvailableAn autosomal recessive (Gene PAH) amino acid metabolic disorder that is characterized by a mutation in the gene for the hepatic enzyme phenylalanine hydroxylase (PAH), rendering it nonfunctional. (DO)PMC10745369
phenylketonuriaNot AvailableNot AvailableAn autosomal recessive (Gene PAH) amino acid metabolic disorder that is characterized by a mutation in the gene for the hepatic enzyme phenylalanine hydroxylase (PAH), rendering it nonfunctional. (DO)PMC13472641
Cell DeathAssociated With?Not AvailableNot AvailablePMC11900660
Abnormality of mitochondrial metabolismAssociated With?increaseNot AvailablePMC11361953
Oxidative StressAssociated With?Not AvailableNot AvailablePMC4216376 , PMC5373802
Oxidative StressAssociated With?increaseNot AvailablePMC2688526
cardiovascular disorderAssociated With?Not AvailableNot AvailablePMC11298429
Endoplasmic Reticulum StressAssociated With?Not AvailableNot AvailablePMC11576129
DNA DamageAssociated With?Not AvailableNot AvailablePMC13236425
FertilityAssociated With?increaseNot AvailablePMC11900660
brain injuryAssociated With?Not AvailableNot AvailablePMC12212289
childhood-onset asthmaAssociated With?Not AvailableNot AvailablePMC4216376
CytoprotectionAssociated With?Not AvailableNot AvailablePMC9069057
cardiac rhythm diseaseAssociated With?increaseNot AvailablePMC13363456
HyperphenylalaninemiaElevated in Blood InNot AvailableNot AvailablePMC11435359
Exposure Sources
Source IDSourceSectorReference
CEDs000001Manure?Manure, a byproduct of livestock farming, is commonly used as a fertilizer in agricultural practices.Agriculture & land managementPMC12272274
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC6236541 , PMC9869926
CEDs000018Indoor dust?Indoor dust is a complex mixture of particles that accumulates in indoor environments, consisting of materials such as skin flakes, hair, textile fibers, and particles from outdoor sources.Air, dust & atmospheric transportPMC13455759 , PMC13455759
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportPMC11298429 , PMC12312103
CEDs000048Marine sediment?Marine sediment can serve as a significant reservoir for synthetic chemical contaminants, which may originate from various anthropogenic activities.Aquatic systems & sedimentsPMC8238742 , PMC8810035
CEDs000049River sediment?River sediment can serve as a significant reservoir for synthetic chemical contaminants, which may originate from various anthropogenic activities.Aquatic systems & sedimentsPMC6692397 , PMC5858356
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsPMC7820897 , PMC13417692
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsPMC12472337 , PMC9331822
CEDs000056Road runoff?Road runoff refers to the water that flows over surfaces such as roads and parking lots during rain events or snowmelt, collecting pollutants along the way.Automotive & urban infrastructurePMC9106602
CEDs000060Road dust?Road dust is a complex mixture of particulate matter that accumulates on roadways and can become a significant source of synthetic chemical contamination.Automotive & urban infrastructurePMC6981027
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructurePubChem
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyPMC5018275 , PMC11900660
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquaculturePubChem
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquaculturePubChem
CEDs000192Slag?Slag is a byproduct generated during the extraction and refining of metals from their ores.Mining & metal processingPMC8275510
CEDs000464Leachate?Leachate is a liquid that forms when water percolates through waste material, dissolving soluble compounds and carrying various contaminants.Waste management, landfill & incinerationPMC8545782 , PMC5614912
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsPMC11238013 , PMC6828628
CEDs000479Effluent?Effluent refers to liquid waste or sewage that is discharged into the environment, typically resulting from industrial processes, municipal wastewater treatment, or agricultural runoff.Wastewater, sanitation & biosolidsPMC6342267
CEDs000484Activated sludge?Activated sludge refers to a mixture of microorganisms and organic matter used in the biological treatment of wastewater.Wastewater, sanitation & biosolidsPMC10710014
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000501Sunshades Awnings Or Outside Screens?Sunshades, awnings, and outside screens are often constructed using synthetic materials such as polyvinyl chloride (PVC), polyester, or acrylic fabrics.Building & ConstructionPubChem
CEDs000502Sunshades Awnings Or Outside Screens?Sunshades, awnings, and outside screens are commonly used in construction to enhance energy efficiency and provide shade.Building & ConstructionPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.Electrical & Electronic EquipmentPubChem
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.Electrical & Electronic EquipmentPubChem
CEDs000532Selectors?Selectors are components used in various electronic devices to control the flow of electrical signals.Electrical & Electronic EquipmentPubChem
CEDs000534Still Video Cameras?Still video cameras, which capture images in digital format, can be a source of synthetic chemical contamination due to the materials and components used in their production and operation.Electrical & Electronic EquipmentPubChem
CEDs000535Superconducting Magnets And Superconducting Coils?Superconducting magnets and coils are utilized in various applications that require strong magnetic fields, such as magnetic resonance imaging (MRI) and particle accelerators.Electrical & Electronic EquipmentPubChem
CEDs000536Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines?Superconductive or hyperconductive conductors, including cables and transmission lines, are materials that exhibit zero electrical resistance under specific conditions, typically at low temperatures.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000564Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.Household cleaning & consumer productsPubChem
CEDs000566Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.Marine, shipping & aquaculturePubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000667Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.Fire suppression systems & agentsPubChem
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000703Blackboards?Blackboards, traditionally made from slate or coated wood, can also be produced using synthetic materials that may contain various chemicals.Paper, pulp & fiber productsPubChem
CEDs000712Combination Pens?Combination pens, which typically contain both ink and additional functionalities such as highlighters or stylus tips, may contribute to synthetic chemical contamination primarily through their ink formulations and plastic components.Paper, pulp & fiber productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000736Fuses?Fuses are safety devices designed to protect electrical circuits by breaking the circuit when excessive current flows through.Electrical & Electronic EquipmentPubChem
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsPubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00753Agricultural SoilAgriculture & land managementPMC7783334
CEDs00754BiocharAgriculture & land managementPMC4055907 , PMC4055907
CEDs00760Contaminated SoilAgriculture & land managementPMC11144391 , PMC3398574
CEDs00764Surface SoilAgriculture & land managementPMC3021091
CEDs00766Soil SamplesAgriculture & land managementPMC7397210
CEDs00782RhizosphereAgriculture & land managementPMC9602616
CEDs00793Soil SampleAgriculture & land managementPMC12680782
CEDs00805Soil Organic MatterAgriculture & land managementPMC6026465
CEDs00812FieldAgriculture & land managementPMC11879671
CEDs00834Grassland SoilAgriculture & land managementPMC11768630
CEDs00872Field SoilAgriculture & land managementPMC2688526
CEDs00874Residential SoilsAgriculture & land managementPMC13455759
CEDs00914Rhizosphere SoilsAgriculture & land managementPMC4505310
CEDs00936Soil ParticlesAgriculture & land managementPMC9416386 , PMC6116750
CEDs00970Polluted SoilsAgriculture & land managementPMC11936349
CEDs00975Agricultural LandsAgriculture & land managementPMC6651651
CEDs01035MSS biocharAgriculture & land managementPMC11314058
CEDs01143DietFood, food processing & cookwarePMC10782561
CEDs01144FoodFood, food processing & cookwarePMC9433409 , PMC12312103
CEDs01148MilkFood, food processing & cookwarePMC10138093 , PMC9266225
CEDs01157FoodsFood, food processing & cookwarePMC9776347
CEDs01162Dairy ProductsFood, food processing & cookwarePMC9910297
CEDs01174BreadsFood, food processing & cookwarePMC7757998
CEDs01175CheesesFood, food processing & cookwarePMC12248438
CEDs01183WheatFood, food processing & cookwarePMC5610240 , PMC8431480
CEDs01191CoffeeFood, food processing & cookwarePMC11421272
CEDs01194CheeseFood, food processing & cookwarePMC12057542
CEDs01195YogurtFood, food processing & cookwarePMC6617305
CEDs01198HoneyFood, food processing & cookwarePMC11083514
CEDs01200VegetablesFood, food processing & cookwarePMC4172705
CEDs01206Edible PartsFood, food processing & cookwarePMC6603869
CEDs01213FoodstuffsFood, food processing & cookwarePMC9776347
CEDs01267Egg YolkFood, food processing & cookwarePMC11343058
CEDs01271Food SystemsFood, food processing & cookwarePMC13307395
CEDs01348Rice StrawFood, food processing & cookwarePMC12245752
CEDs01392PorkFood, food processing & cookwarePMC9776347
CEDs01414Seasoning Flour ProductsFood, food processing & cookwarePMC9859540 , PMC9859540
CEDs01423Wheat RootsFood, food processing & cookwarePMC2923526 , PMC2923526
CEDs01424Roasted CoffeeFood, food processing & cookwarePMC4673601
CEDs01554Wheat LeavesFood, food processing & cookwarePMC13468443
CEDs01666Beef LiverFood, food processing & cookwarePMC8539179
CEDs01762Rye BreadFood, food processing & cookwarePMC4673601
CEDs01795Baby BottlesPackagingPMC11597460
CEDs01882RubberIndustrial manufacturing & chemical processingPMC7864499
CEDs01886PlasticIndustrial manufacturing & chemical processingPMC10684477 , PMC10909871
CEDs01887MicroplasticsIndustrial manufacturing & chemical processingPMC5858349
CEDs01906Plastic PolymersIndustrial manufacturing & chemical processingPMC10909871
CEDs01908Industrial EmissionsIndustrial manufacturing & chemical processingPMC8445163
CEDs01925Rubber GranulesIndustrial manufacturing & chemical processingPMC9035180
CEDs01991NanoplasticsIndustrial manufacturing & chemical processingPMC10909871 , PMC10909871
CEDs02053Microplastic ParticleIndustrial manufacturing & chemical processingPMC9670851
CEDs02255WaterAquatic systems & sedimentsPMC8739662 , PMC4172705
CEDs02261Sea WaterAquatic systems & sedimentsPMC10909871 , PMC5858349
CEDs02264SedimentAquatic systems & sedimentsPMC8739662 , PMC8099755
CEDs02265River WaterAquatic systems & sedimentsPMC12472337 , PMC12472337
CEDs02268Water SamplesAquatic systems & sedimentsPMC7467084 , PMC10611376
CEDs02270RiverAquatic systems & sedimentsPMC12472337 , PMC12472337
CEDs02276Aquatic EnvironmentAquatic systems & sedimentsPMC12474153
CEDs02277Freshwater SystemsAquatic systems & sedimentsPMC12474153
CEDs02278Sediment SurfaceAquatic systems & sedimentsPMC10799153
CEDs02279PorewaterAquatic systems & sedimentsPMC8639622 , PMC9892143
CEDs02281Water SampleAquatic systems & sedimentsPMC12758003 , PMC12758003
CEDs02285AquiferAquatic systems & sedimentsPMC13417692
CEDs02286LakeAquatic systems & sedimentsPMC3549342
CEDs02291Sediment SamplesAquatic systems & sedimentsPMC9508501
CEDs02293Fresh WaterAquatic systems & sedimentsPMC10748375
CEDs02310Brackish WaterAquatic systems & sedimentsPMC8717453
CEDs02377Natural WaterAquatic systems & sedimentsPMC5990792
CEDs02396Sediment ParticlesAquatic systems & sedimentsPMC5858356 , PMC9817832
CEDs02430Deep-sea SedimentsAquatic systems & sedimentsPMC13170169
CEDs02469CreekAquatic systems & sedimentsPMC12915642
CEDs02487Lake TroutAquatic systems & sedimentsPMC4255657
CEDs02547Surficial SedimentAquatic systems & sedimentsPMC3070886
CEDs02558Ditch WetlandsAquatic systems & sedimentsPMC6651651
CEDs02559Riverine WetlandsAquatic systems & sedimentsPMC6651651
CEDs02589AirAir, dust & atmospheric transportPMC4255657 , PMC11840630
CEDs02590DustAir, dust & atmospheric transportPMC13440189 , PMC7239036
CEDs02591AtmosphereAir, dust & atmospheric transportPMC11879671 , PMC7122035
CEDs02592PM2.5Air, dust & atmospheric transportPMC12129129 , PMC10576764
CEDs02593House DustAir, dust & atmospheric transportPMC12134455
CEDs02596Ambient AirAir, dust & atmospheric transportPMC4735870
CEDs02602Outdoor AirAir, dust & atmospheric transportPMC11298429 , PMC12312103
CEDs02607Polluted AirAir, dust & atmospheric transportPMC11900660
CEDs02629PM10Air, dust & atmospheric transportPMC12129129
CEDs02720Air PhaseAir, dust & atmospheric transportPMC5673973
CEDs02954Fossil FuelsEnergy, oil & gasPMC5061854
CEDs02956CoalEnergy, oil & gasPMC8445163 , PMC8295130
CEDs02961Crude OilEnergy, oil & gasPMC6882808 , PMC10730697
CEDs02962Coal TarEnergy, oil & gasPMC6828628 , PMC2804567
CEDs02975FuelsEnergy, oil & gasPMC3909639
CEDs02976Diesel ExhaustEnergy, oil & gasPMC9331822
CEDs02995Diesel OilEnergy, oil & gasPMC7397210 , PMC8431480
CEDs03006Oil SpillEnergy, oil & gasPMC8203775
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC7509137 , PMC6606873
CEDs03017SludgeWastewater, sanitation & biosolidsPMC9055650
CEDs03059Pharmaceutical WastewaterWastewater, sanitation & biosolidsPMC6828628
CEDs03114Petroleum SludgeWastewater, sanitation & biosolidsPMC10824819
CEDs03120Coking WastewaterWastewater, sanitation & biosolidsPMC6828628
CEDs03152Refinery WastewaterWastewater, sanitation & biosolidsPMC7820897
CEDs03154SewerWastewater, sanitation & biosolidsPMC10976894
CEDs03156Waste-activated SludgeWastewater, sanitation & biosolidsPMC11362221
CEDs03163Wastewater DischargesWastewater, sanitation & biosolidsPMC12657677
CEDs03205CottonTextiles, leather & furnishingsPMC11369469
CEDs03239Nylon FibersTextiles, leather & furnishingsPMC10181375
CEDs03281Vehicle ExhaustAutomotive & urban infrastructurePMC8445163
CEDs03284TyresAutomotive & urban infrastructurePMC9344452
CEDs03289StormwaterAutomotive & urban infrastructurePMC10976894
CEDs03294Runoff WaterAutomotive & urban infrastructurePMC3252016
CEDs03328Parking DustAutomotive & urban infrastructurePMC11369469
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Purine nucleoside phosphorylase YfiH structureClick to view 3D structurePurine nucleoside phosphorylase YfiHP33644Escherichia coli (strain K12)KnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansKnownNot Available
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansKnownNot Available
Charged multivesicular body protein 1b structureClick to view 3D structureCharged multivesicular body protein 1bQ7LBR1HumansKnownNot Available
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.451
Applicability Domain
0.526
Statistical Significance
0.0044
Supporting Reference Compounds
793
E-value
34.6429
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)
Prediction Confidence Score
0.44
Applicability Domain
0.44
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abK9N7C7Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)Predicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.545
Statistical Significance
5.00e-05
Supporting Reference Compounds
48
E-value
0.389246
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.462
Statistical Significance
0.0025
Supporting Reference Compounds
77
E-value
19.1509
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.478
Statistical Significance
8.00e-05
Supporting Reference Compounds
42
E-value
0.622794
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.462
Statistical Significance
0.0037
Supporting Reference Compounds
88
E-value
29.1156
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.526
Statistical Significance
0.0032
Supporting Reference Compounds
78
E-value
25.2231
Click to view 3D structureSecernin-3Q0VDG4HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.333
Statistical Significance
0.0296
Supporting Reference Compounds
472
E-value
230.667
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.37
Statistical Significance
0.0373
Supporting Reference Compounds
541
E-value
290.3
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.37
Statistical Significance
0.0191
Supporting Reference Compounds
337
E-value
148.77
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.333
Statistical Significance
0.0271
Supporting Reference Compounds
407
E-value
211.049
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.391
Statistical Significance
1.10e-04
Supporting Reference Compounds
11
E-value
0.856341
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.344
Statistical Significance
0.014
Supporting Reference Compounds
126
E-value
108.911
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.344
Statistical Significance
0.0117
Supporting Reference Compounds
219
E-value
91.1614
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.387
Statistical Significance
0.1229
Supporting Reference Compounds
1538
E-value
956.767
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974 structureClick to view 3D structurePeptidoglycan-N-acetylglucosamine deacetylase BC_1974Q81EJ6Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)Predicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.32987
Interferon alpha/beta receptor 1 structureClick to view 3D structureInterferon alpha/beta receptor 1P17181HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.478
Statistical Significance
0.0131
Supporting Reference Compounds
215
E-value
102.372
Click to view 3D structureCarboxylic ester hydrolaseA0A286ZKB1Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.344
Statistical Significance
4.20e-04
Supporting Reference Compounds
9
E-value
3.26967
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.333
Statistical Significance
0.0256
Supporting Reference Compounds
332
E-value
199.605
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.478
Statistical Significance
0.0189
Supporting Reference Compounds
241
E-value
147.057
Click to view 3D structureCytochrome P450 1A2P04799Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.462
Statistical Significance
1.00e-05
Supporting Reference Compounds
7
E-value
0.0778492
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansKnownNot Available
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.4
Statistical Significance
0.0496
Supporting Reference Compounds
593
E-value
386.366
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.333
Statistical Significance
0.0346
Supporting Reference Compounds
372
E-value
269.28
Aryl hydrocarbon receptor structureClick to view 3D structureAryl hydrocarbon receptorP35869HumansKnownMany PAH's induce the expression of cytochrome P450 enzymes, especially CYP1A1, CYP1A2, and CYP1B1, by binding to the aryl hydrocarbon receptor or glycine N-methyltransferase protein. These enzymes metabolize PAH's into their toxic intermediates. The reactive metabolites of PAHs (epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations) covalently bind to DNA and other cellular macromolecules, initiating mutagenesis and carcinogenesis. (L10, L23, A27, A32)
Glycine N-methyltransferase structureClick to view 3D structureGlycine N-methyltransferaseQ14749HumansKnownMany PAH's induce the expression of cytochrome P450 enzymes, especially CYP1A1, CYP1A2, and CYP1B1, by binding to the aryl hydrocarbon receptor or glycine N-methyltransferase protein. These enzymes metabolize PAH's into their toxic intermediates. The reactive metabolites of PAHs (epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations) covalently bind to DNA and other cellular macromolecules, initiating mutagenesis and carcinogenesis. (L10, L23, A27, A32)
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansKnownNot Available
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansKnownNot Available
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansKnownNot Available
Concentrations
StatusValueUnitSample LocationReference
External Links
DrugBank IDNot Available
HMDB IDHMDB0256390
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00000325
BiGG IDNot Available
BioCyc IDCPD-13485
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhenanthrene
Chemspider ID970
ChEBI ID28851
PubChem Compound IDNot Available
Kegg Compound IDC11422
YMDB IDNot Available
ECMDB IDM2MDB004891
References
Synthesis Reference

Kurt Handrick, Georg Kolling, Fritz Mensch, “Anthracene production from phenanthrene.” U.S. Patent US4384152, issued July, 1953.

MSDSNot Available
General References
  1. Santodonato J, Howard P, Basu D: Health and ecological assessment of polynuclear aromatic hydrocarbons. J Environ Pathol Toxicol. 1981 Sep;5(1):1-364. [PubMed: 7310260]
  2. Uno S, Dragin N, Miller ML, Dalton TP, Gonzalez FJ, Nebert DW: Basal and inducible CYP1 mRNA quantitation and protein localization throughout the mouse gastrointestinal tract. Free Radic Biol Med. 2008 Feb 15;44(4):570-83. Epub 2007 Nov 12. [PubMed: 17997381]
  3. Padros J, Pelletier E: In vivo formation of (+)-anti-benzo[a]pyrene diol-epoxide-plasma albumin adducts in fish. Mar Environ Res. 2000 Jul-Dec;50(1-5):347-51. [PubMed: 11460716]
  4. ATSDR - Agency for Toxic Substances and Disease Registry (1995). Toxicological profile for PAHs. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). - http://www.atsdr.cdc.gov/toxprofiles/tp69.html
  5. Wikipedia. Benzopyrene. Last Updated 22 January 2009. - http://en.wikipedia.org/wiki/Benzopyrene
  6. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. - http://monographs.iarc.fr/index.php
  7. The Physical and Theoretical Chemistry Laboratory of Oxford University (2004). Material Safety Data Sheet (MSDS) for phenanthrene. - http://msds.chem.ox.ac.uk/PH/phenanthrene.html