Isoxaflutole (CED0013981)

Record Information
Version1.0
Creation Date2013-04-25 07:56:52 UTC
Update Date2026-08-19 09:13:11 UTC
SynCED IDCED0013981
Secondary Accession Numbers
  • CHEM002829
  • T3D3868
Identification
Common NameIsoxaflutole
ClassSmall Molecule
Description
Isoxaflutole is an exogenous solid compound with the chemical formula C15H12F3NO4S and an average molecular weight of 359.32 g/mol. Isoxaflutole belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. The substance has been identified in 15 recorded sources, including drinking water and water supply (drinking water), building and construction (floors), and food, food processing and cookware (preparation of wort). It is also found in or released from electrical and electronic equipment, specifically antennas, amplifiers, discharge lamps, colour television systems, and adjustable resistors, among seven other items. The recorded route of exposure for this compound is oral. Isoxaflutole interacts with eight recorded protein targets, including Cytochrome P450 3A4 (CYP3A4), Cytochrome P450 2B6 (CYP2B6), C-X-C motif chemokine 10 (CXCL10), and ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38), in addition to four other proteins.
Contaminant Type
  • Ester
  • Ether
  • Herbicide
  • Organic Compound
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
(5-Cyclopropyl-1,2-oxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanoneChEBI
(5-Cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanoneChEBI
(5-Cyclopropylisoxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanoneChEBI
5-Cyclopropyl-1,2-oxazol-4-yl alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl ketoneChEBI
5-Cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazoleChEBI
BalanceChEBI
EXP 31130aChEBI
MerlinChEBI
RP 201772ChEBI
RPA 201772ChEBI
(5-Cyclopropyl-1,2-oxazol-4-yl)(a,a,a-trifluoro-2-mesyl-p-tolyl)methanoneGenerator
(5-Cyclopropyl-1,2-oxazol-4-yl)(α,α,α-trifluoro-2-mesyl-p-tolyl)methanoneGenerator
(5-Cyclopropyl-4-isoxazolyl)[2-(methylsulphonyl)-4-(trifluoromethyl)phenyl]methanoneGenerator
(5-Cyclopropylisoxazol-4-yl)(a,a,a-trifluoro-2-mesyl-p-tolyl)methanoneGenerator
(5-Cyclopropylisoxazol-4-yl)(α,α,α-trifluoro-2-mesyl-p-tolyl)methanoneGenerator
5-Cyclopropyl-1,2-oxazol-4-yl a,a,a-trifluoro-2-mesyl-p-tolyl ketoneGenerator
5-Cyclopropyl-1,2-oxazol-4-yl α,α,α-trifluoro-2-mesyl-p-tolyl ketoneGenerator
5-Cyclopropyl-4-[2-methanesulphonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazoleGenerator
IFT CPDMeSH
Chemical FormulaC15H12F3NO4S
Average Molecular Mass359.320 g/mol
Monoisotopic Mass359.044 g/mol
CAS Registry Number141112-29-0
IUPAC Name5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole
Traditional Nameisoxaflutole
SMILES[H]C1=NOC(=C1C(=O)C1=C(C([H])=C(C([H])=C1[H])C(F)(F)F)S(=O)(=O)C([H])([H])[H])C1([H])C([H])([H])C1([H])[H]
InChI IdentifierInChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChI KeyOYIKARCXOQLFHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • Trifluoromethylbenzene
  • Benzenesulfonyl group
  • Benzoyl
  • 5-cyclopropylisoxazole
  • Cyclopropylisoxazole
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Isoxazole
  • Sulfonyl
  • Sulfone
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Organic nitrogen compound
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
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 Solubility0.047 g/LALOGPS
logP2.75ALOGPS
logP2.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity80.4 m³·mol⁻¹ChemAxon
Polarizability30.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0h00-4890000000-16de1b16d662eeb3671dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fyo-9488000000-887fd01cfd26aca275c1Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-056r-9006000000-3160f253be09f3b06015Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-77f6b9470673a62f9b03Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-b0b350c966384dd253adNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-9000000000-838bde6d65ef6fda1c34Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-085d5f6b7b66d4f7baa8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-b652074dbf5786951aa4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-48756ff8f6599474e2afNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-239fd89f2b17e9b96259Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-6cf7fa6c8add9de48dbcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0091000000-2b4eb379d0ae70ec0514Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-512447190c1396368865Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-5ea6d1d4d0f82315c191Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0790000000-79103ab1eea6c3f63cd2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03xr-0920000000-5c10e46549621e7ebdd4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-1900000000-d3367387df56d90d6f4fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fc3-4900000000-9ea0aba2553e5854c385Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004l-9500000000-267509275d294e394380Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9200000000-18a96a885de7ef83345aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03xr-0920000000-4f70e22631322546a172Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-056r-9006000000-4a9270b39106ee36aae9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-9000000000-1417e98f9ba4f9b8be22Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9000000000-27425d41fc56918098e1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-1ec08e7a94015561e349Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-2665e256659074f86008Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0690000000-feda9dbaf695b9d07b3dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-c56f26309c0a8a6f1bc7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0091000000-fc902a375d7c0fbaa111Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-e3650d7bb29fb1c2df51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-1ba5dcc6f3d9e6c618ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03el-2469000000-188fb4c8ba3cb91bcf05Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-8391000000-38889804386798b2f10eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1009000000-3212fd9941fee4e06cb1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-5049000000-e8427dd8abd5c22b30e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9110000000-374a8687c2038b666dd3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0009000000-986644631104fd768de8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w29-0195000000-107e6fb10146f62e3080Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0005-6094000000-6a167713bfdfff5c75a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0009000000-96f92151793ca46eb88dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0029000000-12f4cfa0a7ef66530da5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9284000000-8f0b2864ae9f93f3866fNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
696.0 Log mg/kg [390:1200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not listed by IARC.
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
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
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
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentPubChem
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
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
CEDs000509Colour Television Systems?Colour television systems contain various synthetic chemicals that can lead to environmental contamination.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
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.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
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
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
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
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.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
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
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.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
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
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
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
CEDs000584Buoys?Buoys, often used for navigation and marine monitoring, can be sources of synthetic chemical contamination due to the materials and coatings employed in their construction.Marine, shipping & aquaculturePubChem
CEDs000590Lifeboat Equipment?Lifeboat equipment typically includes various synthetic materials used in the construction of life rafts, flotation devices, and safety gear.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
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.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
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
CEDs000620Card Games?Card games often utilize synthetic materials for playing cards and associated gaming equipment, which may contain various chemicals such as polyvinyl chloride (PVC), plastics, and dyes.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
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
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.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
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
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.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
CEDs000672Light Than Air Aircraft?Light than air aircraft, such as dirigibles and airships, utilize lifting gases like helium or hydrogen for buoyancy.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
CEDs000683Whips?Whips, often used in agricultural settings for herding livestock or managing crops, can be a source of synthetic chemical contamination due to the materials from which they are manufactured.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
CEDs000694Cheese Making?Cheese making involves the fermentation of milk, utilizing bacteria and enzymes to coagulate proteins and develop flavor.Food, food processing & cookwarePubChem
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
CEDs000697Submarines?Submarines, while essential for military and research purposes, can be a source of synthetic chemical contamination due to their use of various industrial chemicals.Marine, shipping & aquaculturePubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000699Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.Mining & metal processingPubChem
CEDs000708Carving Engraving Or Guilloching Tools?Carving, engraving, or guilloching tools are often used in the production of intricate designs on surfaces, particularly in the processing of materials such as paper and fiber products.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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)
Prediction Confidence Score
0.483
Applicability Domain
0.483
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Voltage-dependent N-type calcium channel subunit alpha-1B structureClick to view 3D structureVoltage-dependent N-type calcium channel subunit alpha-1BQ00975HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.347
Statistical Significance
2.70e-04
Supporting Reference Compounds
25
E-value
2.10193
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.347
Statistical Significance
0.1236
Supporting Reference Compounds
1538
E-value
962.372
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.347
Statistical Significance
0.1649
Supporting Reference Compounds
1498
E-value
1283.66
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.347
Statistical Significance
0.0058
Supporting Reference Compounds
146
E-value
45.0747
Click to view 3D structureC-C chemokine receptor type 6H9YX08Macaca mulattaPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.71911
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.306
Statistical Significance
0.0347
Supporting Reference Compounds
175
E-value
270.37
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.379
Statistical Significance
0.1188
Supporting Reference Compounds
506
E-value
924.927
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.379
Statistical Significance
0.1118
Supporting Reference Compounds
451
E-value
870.666
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.333
Statistical Significance
0.086
Supporting Reference Compounds
340
E-value
669.503
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.278 Low confidence
Statistical Significance
0.1201
Supporting Reference Compounds
400
E-value
935.047
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.379
Statistical Significance
0.2651
Supporting Reference Compounds
793
E-value
2064.17
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.333
Statistical Significance
0.0881
Supporting Reference Compounds
298
E-value
686.085
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.278 Low confidence
Statistical Significance
0.2907
Supporting Reference Compounds
905
E-value
2263.15
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0428
Supporting Reference Compounds
139
E-value
332.883
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0935
Supporting Reference Compounds
258
E-value
728.279
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.266 Low confidence
Statistical Significance
0.4396
Supporting Reference Compounds
1245
E-value
3422.41
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.333
Statistical Significance
0.1382
Supporting Reference Compounds
487
E-value
1076.19
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.306
Statistical Significance
0.0957
Supporting Reference Compounds
305
E-value
744.784
A disintegrin and metalloproteinase with thrombospondin motifs 4 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 4O75173HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0251
Supporting Reference Compounds
79
E-value
195.168
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.296 Low confidence
Statistical Significance
0.3042
Supporting Reference Compounds
833
E-value
2368.1
Tyrosine-protein kinase Lyn structureClick to view 3D structureTyrosine-protein kinase LynP07948HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.296 Low confidence
Statistical Significance
0.2636
Supporting Reference Compounds
666
E-value
2052.26
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.333
Statistical Significance
0.1061
Supporting Reference Compounds
386
E-value
825.825
Click to view 3D structureC-C chemokine receptor-like 2O00421HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.265 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
3
E-value
23.2769
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.293 Low confidence
Statistical Significance
0.0245
Supporting Reference Compounds
81
E-value
190.886
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 structureClick to view 3D structureADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1P28907HumansKnownNot Available
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansKnownNot Available
Interleukin-1 alpha structureClick to view 3D structureInterleukin-1 alphaP01583HumansKnownNot Available
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansKnownNot Available
C-X-C motif chemokine 10 structureClick to view 3D structureC-X-C motif chemokine 10P02778HumansKnownNot Available
Vascular cell adhesion protein 1 structureClick to view 3D structureVascular cell adhesion protein 1P19320HumansKnownNot Available
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDDB12938
HMDB IDHMDB0253710
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 ID75869
ChEBI ID141213
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available