Boscalid (CED0007197)

Record Information
Version1.0
Creation Date2013-04-25 07:56:50 UTC
Update Date2026-08-19 22:44:49 UTC
SynCED IDCED0007197
Secondary Accession Numbers
  • CHEM002761
  • T3D3800
Identification
Common NameBoscalid
ClassSmall Molecule
Description
Boscalid is an exogenous solid with the formula C18H12Cl2N2O and an average molecular weight of 343.21 g/mol. Boscalid belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is used industrially and biologically as a fungicide (PMC9241356 , PMC12648036 ) and a pesticide (PMC11769159 , PMC8800148 ). The compound is found in or released from 12 recorded sources, including agriculture and land management pesticides, drinking water and water supply, building and construction materials such as floors, tents or canopies, food, food processing and cookware (including the treatment of molasses, processing meats, treatment of hops, and the preparation of wine or sparkling wine), and electrical and electronic equipment such as magnets, antennas, discharge lamps, and thin magnetic films. Recorded exposure routes include oral, inhalation, and touch. Boscalid has 12 recorded protein targets, which include CYP1A1 (Cytochrome P450 1A1), ABCB1 (ATP-dependent translocase), CCL2 (C-C motif chemokine 2), CXCL10 (C-X-C motif chemokine 10), and 8 other proteins.
Contaminant Type
  • Amide
  • Amine
  • Ester
  • Food Toxin
  • Fungicide
  • Organic Compound
  • Organochloride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
2-Chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-3-pyridinecarboxamideChEBI
2-Chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)pyridine-3-carboxamideChEBI
2-chloro-N-(4-Chlorobiphenyl-2-yl)nicotinamideMeSH
Chemical FormulaC18H12Cl2N2O
Average Molecular Mass343.207 g/mol
Monoisotopic Mass342.033 g/mol
CAS Registry Number188425-85-6
IUPAC Name2-chloro-N-{4'-chloro-[1,1'-biphenyl]-2-yl}pyridine-3-carboxamide
Traditional Nameboscalid
SMILESClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
InChI IdentifierInChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
InChI KeyWYEMLYFITZORAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAromatic anilides
Alternative Parents
Substituents
  • Aromatic anilide
  • Chlorinated biphenyl
  • Biphenyl
  • Nicotinamide
  • Pyridinecarboxamide
  • Pyridine carboxylic acid or derivatives
  • Chlorobenzene
  • Halobenzene
  • 2-halopyridine
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Vinylogous halide
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Organochloride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • 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 Solubility0.00075 g/LALOGPS
logP4.91ALOGPS
logP4.92ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-0.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.24 m³·mol⁻¹ChemAxon
Polarizability33.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-08bb054d30b013df8c3aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-fd23b8bb2b3eca18d170Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0900000000-576980b20b4f9254c0a7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0920000000-018f832c24ec5e51d031Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-0790000000-b60e0536295f0f6f282bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-1e0db928185a7c40e0acNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-85c9fae68389f66ef539Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-0109000000-35390100c1c858f08950Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0249000000-255b3e9ea0c165968aa2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0292000000-9a2a555807653da18eddNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1290000000-245c46bd849f5f30c9dfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dl-1290000000-55dae94ea9ffe2501875Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-85dda4095cd906af3a3aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-0109000000-6b7ac2e9e77726c22d55Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0249000000-e9a7fa91517adaaa6474Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0292000000-621dc4c81d2c4fddc0b0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1290000000-5a5348758876aeb7aa0dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dl-1290000000-68a8a92797d7e0bcc8baNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-6329d742a309c6964c06Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-0295000000-e4c54ecf1f42a2c48433Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1290000000-acd21436aa86aa091594Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-37ae5e1cbd00df1f4a16Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-55a099d675f2ef1c5ec3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0139000000-025095657478e107227fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0090000000-cc17078aea1a98911337Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0049000000-8426425d727d94705a43Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0192000000-4a73cae7373b3e24a7caNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-fd23b8bb2b3eca18d170Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0900000000-576980b20b4f9254c0a7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1290000000-2538ad64f502cb15c9acNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-0109000000-153fe076786917bfc488Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-2390000000-a5b08b0e719893b83de6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1390000000-4d97d123f441942465edNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-85dda4095cd906af3a3aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-dc9b39f4c4770a2967fbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0249000000-ae1295a54afac4426b96Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-85c9fae68389f66ef539Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-0109000000-a7c21ef6c77d7d96e4b7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-c99b4d062dc7b495d1d5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0192000000-ab1220bf6581e65897ffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0229000000-15d5dab34570c9ba96e3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1290000000-c53f466bd166dd34a0c8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-05fr-0295000000-20ed71527c78673dd9d6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-cd7371c6ef3a384bee3dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0109000000-8e669ebae53a65c804bdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-1290000000-177c4f99f1f7e4f501ceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-08bb054d30b013df8c3aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-3450fd09eb3872ccbbd0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0090000000-557ab31451d9a4d8f70aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abc-0139000000-de54c476ee9eeb442bf2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0249000000-f76e60853f0488b5f714Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0920000000-018f832c24ec5e51d031Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-c3d570c89907ade98f5dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0209000000-97a07b83866867f16bbfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0abi-0598000000-85bf33c495b4cb48e462Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-0790000000-b60e0536295f0f6f282bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0292000000-5ebbce1e6fc060d9d195Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-ca8d3e066a0a536259caNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-6caacd1b33b66a969da6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-ce1fca4001e13294e82cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-96ea04b145e5df10f1abNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0009000000-ae1117e6730ded1a459fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0049000000-1188754a19ba939a2d7eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0900000000-765d87c3cd78bda1e477Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0209000000-d5583b8af154d77d826bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0029000000-394375ad83fc8d7d2b46Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-0269000000-5cf34c5315292816ef3aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-5982000000-8575b981f752a80b50a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-a75649df0c3b066935abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0329000000-3421bbf7bf3471368e9dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0r29-4594000000-4b65f05a7caf251f35bcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0209000000-3353d365409e3fd05d77Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0903000000-abe790f8f8ee44dbb070Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0iki-2930000000-0c6990f2efe5d367596aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0109000000-390f6fd2f6c4edb191c4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0912000000-4b40d2e31103abffda99Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-6970000000-a725882ee0dca8a0127cNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
8847.0 Log mg/kg [5000:16000]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
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 managementPMC13010699 , PMC13010699
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
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
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
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
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
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
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.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
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
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.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
CEDs000586Fishing Boats?Fishing boats can be significant sources of synthetic chemical contamination in marine environments.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
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
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
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.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
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
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
CEDs000691Non Oxide Glass?Non-oxide glass refers to a category of glasses primarily composed of materials other than silicon dioxide, such as boron oxide or phosphorous oxide.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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01151FruitsFood, food processing & cookwarePMC8861570
CEDs01157FoodsFood, food processing & cookwarePMC8308760
CEDs01198HoneyFood, food processing & cookwarePMC11996992 , PMC11996992
CEDs01200VegetablesFood, food processing & cookwarePMC8861570
CEDs01231WinesFood, food processing & cookwarePMC8839483
CEDs01302WineFood, food processing & cookwarePMC9957501
CEDs01673BeebreadFood, food processing & cookwarePMC5476569
CEDs01704Bee BreadFood, food processing & cookwarePMC11996992 , PMC11996992
CEDs02255WaterAquatic systems & sedimentsPMC10552653 , PMC13217554
CEDs02265River WaterAquatic systems & sedimentsPMC12414100
CEDs02744ConcreteBuilding & ConstructionPMC8780801
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCytochrome b-c1 complex subunit Rieske, mitochondrialG2YM83Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)Predicted (SEA)
Prediction Confidence Score
0.519
Applicability Domain
0.519
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.403
Statistical Significance
0.042
Supporting Reference Compounds
1022
E-value
327.122
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.403
Statistical Significance
0.0446
Supporting Reference Compounds
961
E-value
347.285
Non-receptor tyrosine-protein kinase TYK2 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TYK2P29597HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.403
Statistical Significance
0.0307
Supporting Reference Compounds
657
E-value
239.153
Tyrosine-protein kinase JAK1 structureClick to view 3D structureTyrosine-protein kinase JAK1P23458HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.403
Statistical Significance
0.024
Supporting Reference Compounds
368
E-value
187.227
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.403
Statistical Significance
0.0502
Supporting Reference Compounds
1130
E-value
390.803
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.403
Statistical Significance
0.0459
Supporting Reference Compounds
1157
E-value
357.25
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.403
Statistical Significance
0.0296
Supporting Reference Compounds
754
E-value
230.122
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.403
Statistical Significance
0.0398
Supporting Reference Compounds
1029
E-value
310.073
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.418
Statistical Significance
0.0397
Supporting Reference Compounds
934
E-value
309.139
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.418
Statistical Significance
0.0399
Supporting Reference Compounds
785
E-value
310.307
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.403
Statistical Significance
0.0451
Supporting Reference Compounds
1017
E-value
350.944
Interleukin-1 receptor-associated kinase 1 structureClick to view 3D structureInterleukin-1 receptor-associated kinase 1P51617HumansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.403
Statistical Significance
0.0222
Supporting Reference Compounds
514
E-value
173.137
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.418
Statistical Significance
0.0588
Supporting Reference Compounds
1301
E-value
457.52
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.418
Statistical Significance
0.0292
Supporting Reference Compounds
715
E-value
227.709
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.403
Statistical Significance
0.0365
Supporting Reference Compounds
782
E-value
283.838
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.403
Statistical Significance
0.0426
Supporting Reference Compounds
869
E-value
331.793
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.403
Statistical Significance
0.035
Supporting Reference Compounds
721
E-value
272.472
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.403
Statistical Significance
0.0415
Supporting Reference Compounds
833
E-value
322.919
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.403
Statistical Significance
0.0372
Supporting Reference Compounds
811
E-value
289.91
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.403
Statistical Significance
0.0354
Supporting Reference Compounds
834
E-value
275.508
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.418
Statistical Significance
0.0676
Supporting Reference Compounds
1660
E-value
526.339
Interleukin-1 receptor-associated kinase 4 structureClick to view 3D structureInterleukin-1 receptor-associated kinase 4Q9NWZ3HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.403
Statistical Significance
0.0328
Supporting Reference Compounds
682
E-value
255.501
Click to view 3D structureTyrosine-protein kinase SrmsQ9H3Y6HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.403
Statistical Significance
0.0212
Supporting Reference Compounds
354
E-value
165.118
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.418
Statistical Significance
0.0549
Supporting Reference Compounds
1158
E-value
427.314
Click to view 3D structureTranslocator proteinP30536HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
C-C motif chemokine 2 structureClick to view 3D structureC-C motif chemokine 2P13500HumansKnownNot Available
C-X-C motif chemokine 10 structureClick to view 3D structureC-X-C motif chemokine 10P02778HumansKnownNot Available
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansKnownNot Available
Click to view 3D structureUDP-glucuronosyltransferase 1A1P22309HumansKnownNot Available
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansKnownNot Available
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansKnownNot Available
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansKnownNot Available
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansKnownNot Available
Sulfotransferase 2A1 structureClick to view 3D structureSulfotransferase 2A1Q06520HumansKnownNot Available
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDDB12792
HMDB IDHMDB0249353
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 ID184713
ChEBI ID81822
PubChem Compound IDNot Available
Kegg Compound IDC18547
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available