Difenoconazole (CED0006524)

Record Information
Version1.0
Creation Date2013-04-25 07:56:51 UTC
Update Date2026-08-20 02:12:30 UTC
SynCED IDCED0006524
Secondary Accession Numbers
  • CHEM002789
  • T3D3828
Identification
Common NameDifenoconazole
ClassSmall Molecule
Description
Difenoconazole is a solid compound with the formula C19H17Cl2N3O3 and an average molecular weight of 406.26 g/mol. Difenoconazole belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. This exogenous substance is used as a biological and industrial fungicide (PMC11297825 , PMC10534465 ). It has been recorded in 14 sources, including pesticides in agriculture and land management, drinking water and water supply, food contact materials, molasses and treatment of molasses, and the preparation of wine or sparkling wine. Other sources include floors, ladders, tents or canopies in building and construction, pipe accessories and tobacco pipes in household cleaning and consumer products, as well as antennas, discharge lamps, television systems, and video games in electrical and electronic equipment. Exposure routes for the compound include oral, inhalation, and touch. Difenoconazole is a broad spectrum systemic fungicide that controls a wide variety of fungi, including members of the Deuteromycetes, Basidomycetes, and Aschomycetes families. It is utilized as a foliar spray and seed treatment, providing both preventative and curative effects. The compound is translocated to all parts of the plant after being taken up through the surface of the infected plant. It can be applied to oilseed rape, winter wheat, cabbage, Brussels sprouts, cauliflower, and broccoli/calabrese. It prevents ear discolouration in winter wheat and controls fungi such as stem canker, ring spot, pod spot, leaf spot, light leaf spot, brown rust, and Septoria tritici. Its mode of action is as a sterol demethylation inhibitor, which inhibits cell membrane ergosterol biosynthesis to prevent fungal development. The compound has 23 recorded protein targets, including ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38), C-C motif chemokine 2 (CCL2), Cytochrome P450 1A1 (CYP1A1), Cytochrome P450 1A2 (CYP1A2), and 19 other proteins.
Contaminant Type
  • Amine
  • Ether
  • Fungicide
  • Organic Compound
  • Organochloride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
DifenoconazolChEMBL
Chemical FormulaC19H17Cl2N3O3
Average Molecular Mass406.263 g/mol
Monoisotopic Mass405.065 g/mol
CAS Registry Number119446-68-3
IUPAC Name1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole
Traditional Namedifenoconazole
SMILESCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1
InChI IdentifierInChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
InChI KeyBQYJATMQXGBDHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Chlorobenzene
  • Ketal
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Meta-dioxolane
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Ether
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0041 g/LALOGPS
logP4.18ALOGPS
logP4.86ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)2.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.4 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.98 m³·mol⁻¹ChemAxon
Polarizability38.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4l-9023000000-ea5704f754eaf5299869Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0079000000-9b88cf6e5909b7d45d16Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0000900000-3053e4a0a979a7206562Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-15f5ca653f00ea45daa0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0091000000-cb0c97ae96929a2f5432Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0000900000-608c632db7a9468fb3b1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0290000000-bfb90bf5e3c018fad963Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-2eacea58497fadedeca1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0001900000-9806cc5ead365c8ee36eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0092100000-da0496ed4c42f62ddeb4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-cb298e1a46e0a954d0ffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0390000000-6705241c665e660047d3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4r-0930800000-a479da71a4305469d74aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0zfr-0190500000-26f33ca71fbfb4388fffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pb9-0084900000-7af9c135021ca0aef9b9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-4e2a9250675736a9148eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0390000000-ab5d44996dc8b7713104Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0079000000-650c1df9ed18fc4ba036Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0390000000-793c4f193127b50d447fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f79-0920000000-8f8f58d0101fbd13449dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0790000000-76e0b77a35a3d80fee00Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4r-0930800000-9450a54c9981f2cb3f11Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pb9-0084900000-dba8793673e5df9c3033Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-e4e7a1419dc3395a5db3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0092100000-4b44b294857cb05ead04Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f9i-2900000000-bbc83797ac92a376f66cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1002900000-63087c2634dd749c241cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2009000000-a5b1d8476e7567ac024bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9261000000-eb82d422393084a62cddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000200000-47f376d04a96c3b4eb26Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-6e58735ce2565cc3f043Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9101000000-53d5f4f334db713fbb6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0000900000-b33ddf9620c7be9aa4f5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1008900000-4b2add5867a6536db629Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fl0-5089000000-bbf73dbb9b2ea585a81bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-1003900000-a6e85be986001b9608bcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-9116100000-471e3725598454afffc0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-9305000000-9d2ac4d3490b4b1ba71fNot AvailableView Spectrum
MSMS Spectrumsplash10-01b9-4696000000-db326a3d603f54518d5cNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1094.0 Log mg/kg [620:1900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
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 managementPMC12648036 , PMC12648036
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 supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyPMC11939907
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000462Landfill leachate?Landfill leachate is a liquid that forms when rainwater or moisture percolates through waste materials in a landfill, dissolving various soluble substances and contaminants.Waste management, landfill & incinerationPMC8224792
CEDs000476Biosolids?Biosolids are nutrient-rich organic materials derived from the treatment of sewage sludge during wastewater management processes.Wastewater, sanitation & biosolidsPMC8224792
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
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionPubChem
CEDs000498Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.Building & ConstructionPubChem
CEDs000503Tents Or Canopies?Tents and canopies used in various applications can be a source of synthetic chemical contamination primarily due to the materials from which they are made.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
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
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
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
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
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
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
CEDs000546Molasses And Treatment Of Molasses?Molasses is a thick, viscous byproduct of sugar production, derived from the extraction of sugar cane or sugar beet juice.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
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
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
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.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
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
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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementPubChem
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to 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
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.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
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.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
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
CEDs000622Game Accessories?Game accessories, such as synthetic turf, athletic shoes, and other sports-related equipment, often incorporate various synthetic chemicals in their production.Recreation & sports surfacesPubChem
CEDs000627Roulette Games?Roulette games, often played on synthetic surfaces like those found in recreational facilities, can be associated with various synthetic chemical contaminants.Recreation & sports surfacesPubChem
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000640Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.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
CEDs000647Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.Textiles, leather & furnishingsPubChem
CEDs000653Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.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
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
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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
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
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
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 managementPMC12715657
CEDs00764Surface SoilAgriculture & land managementPMC12715657
CEDs00970Polluted SoilsAgriculture & land managementPMC13010699
CEDs01144FoodFood, food processing & cookwarePMC10220970
CEDs01183WheatFood, food processing & cookwarePMC8005144
CEDs01198HoneyFood, food processing & cookwarePMC10167026
CEDs01229Wheat GrainsFood, food processing & cookwarePMC8005144
CEDs01704Bee BreadFood, food processing & cookwarePMC10167026
CEDs01919Plastic DebrisIndustrial manufacturing & chemical processingPMC9618453
CEDs01938Plastic ParticlesIndustrial manufacturing & chemical processingPMC9619086
CEDs02130Medical WasteWaste management, landfill & incinerationPMC8224792
CEDs02255WaterAquatic systems & sedimentsPMC12126350 , PMC13055602
CEDs02256Marine EnvironmentAquatic systems & sedimentsPMC10331820
CEDs02340Water BodyAquatic systems & sedimentsPMC4631936
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC12447223
CEDs03028Wastewater EffluentWastewater, sanitation & biosolidsPMC8224792
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.477
Statistical Significance
0.0217
Supporting Reference Compounds
1538
E-value
169.244
Heme oxygenase 1 structureClick to view 3D structureHeme oxygenase 1P06762Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.545
Statistical Significance
1.80e-04
Supporting Reference Compounds
15
E-value
1.40129
Click to view 3D structureLanosterol 14-alpha demethylaseQ4PJW3Bos taurusPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.379
Statistical Significance
1.40e-04
Supporting Reference Compounds
1
E-value
1.08989
Click to view 3D structureCytochrome P450 2A2P15149RatPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.379
Statistical Significance
1.50e-04
Supporting Reference Compounds
3
E-value
1.16774
Click to view 3D structureCholesterol side-chain cleavage enzyme, mitochondrialP14137Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.379
Statistical Significance
1.50e-04
Supporting Reference Compounds
3
E-value
1.16774
Click to view 3D structureCytochrome P450 7A1P18125Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.379
Statistical Significance
1.50e-04
Supporting Reference Compounds
3
E-value
1.16774
Lanosterol 14-alpha demethylase structureClick to view 3D structureLanosterol 14-alpha demethylaseQ16850HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.545
Statistical Significance
2.10e-04
Supporting Reference Compounds
12
E-value
1.63483
Click to view 3D structureHeme oxygenase 2P23711Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.545
Statistical Significance
2.70e-04
Supporting Reference Compounds
9
E-value
2.10193
Steroid 21-hydroxylase structureClick to view 3D structureSteroid 21-hydroxylaseP08686HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.379
Statistical Significance
8.80e-04
Supporting Reference Compounds
26
E-value
6.85073
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.379
Statistical Significance
0.0048
Supporting Reference Compounds
127
E-value
37.4455
Click to view 3D structureCytochrome P450 2E1P05182Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.361
Statistical Significance
1.70e-04
Supporting Reference Compounds
3
E-value
1.32344
Click to view 3D structureLanosterol 14-alpha demethylaseQ64654Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.379
Statistical Significance
1.80e-04
Supporting Reference Compounds
7
E-value
1.40129
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.545
Statistical Significance
0.0321
Supporting Reference Compounds
593
E-value
250.13
7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase structureClick to view 3D structure7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylaseQ9UNU6HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.477
Statistical Significance
1.50e-04
Supporting Reference Compounds
8
E-value
1.16774
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.379
Statistical Significance
0.0029
Supporting Reference Compounds
66
E-value
22.4206
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.379
Statistical Significance
0.0023
Supporting Reference Compounds
69
E-value
18.1389
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.545
Statistical Significance
0.0242
Supporting Reference Compounds
340
E-value
188.317
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.545
Statistical Significance
0.0367
Supporting Reference Compounds
487
E-value
285.473
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.545
Statistical Significance
0.0254
Supporting Reference Compounds
373
E-value
197.971
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.379
Statistical Significance
0.1286
Supporting Reference Compounds
1245
E-value
1001.3
Click to view 3D structureCytochrome P450 14alpha-demethylaseA1XG20Penicillium digitatumPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.304
Statistical Significance
6.00e-05
Supporting Reference Compounds
3
E-value
0.467095
Click to view 3D structureLanosterol 14-alpha demethylaseP10613YeastPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.379
Statistical Significance
2.30e-04
Supporting Reference Compounds
11
E-value
1.79053
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.545
Statistical Significance
0.1034
Supporting Reference Compounds
955
E-value
804.727
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.545
Statistical Significance
0.0817
Supporting Reference Compounds
562
E-value
636.028
Sterol 14-alpha demethylase structureClick to view 3D structureSterol 14-alpha demethylaseQ7Z1V1Trypanosoma cruzi (strain CL Brener)Predicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.379
Statistical Significance
7.80e-04
Supporting Reference Compounds
16
E-value
6.07224
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansKnownNot Available
Cytochrome P450 3A5 structureClick to view 3D structureCytochrome P450 3A5P20815HumansKnownNot Available
Click to view 3D structureCytochrome P450 4F12Q9HCS2HumansKnownNot Available
Click to view 3D structureCytochrome P450 2J2P51589HumansKnownNot Available
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansKnownNot Available
Cytochrome P450 2C18 structureClick to view 3D structureCytochrome P450 2C18P33260HumansKnownNot Available
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansKnownNot Available
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansKnownNot Available
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansKnownNot Available
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansKnownNot Available
Click to view 3D structure25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrialO15528HumansKnownNot Available
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansKnownNot Available
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansKnownNot Available
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansKnownNot Available
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansKnownNot Available
Transforming growth factor beta-1 proprotein structureClick to view 3D structureTransforming growth factor beta-1 proproteinP01137HumansKnownNot Available
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansKnownNot Available
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 structureClick to view 3D structureADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1P28907HumansKnownNot Available
C-C motif chemokine 2 structureClick to view 3D structureC-C motif chemokine 2P13500HumansKnownNot Available
E-selectin structureClick to view 3D structureE-selectinP16581HumansKnownNot Available
Interleukin-8 structureClick to view 3D structureInterleukin-8P10145HumansKnownNot Available
Glutathione S-transferase A2 structureClick to view 3D structureGlutathione S-transferase A2P09210HumansKnownNot Available
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0251255
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID77730
ChEBI ID81760
PubChem Compound IDNot Available
Kegg Compound IDC18459
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available