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Dimethoate (T3D0229)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (10)XML
Targets (10)
Record Information
Version2.0
Creation Date2009-03-06 18:58:19 UTC
Update Date2014-12-24 20:21:22 UTC
Accession NumberT3D0229
Identification
Common NameDimethoate
ClassSmall Molecule
DescriptionDimethoate is an organophosphate insecticide used to kill mites and insects systemically and on contact. It is used against a wide range of insects, including aphids, thrips, planthoppers and whiteflies on ornamental plants, alfalfa, apples, corn, cotton, grapefruit, grapes, lemons, melons, oranges, pears, pecans, safflower, sorghum, soybeans, tangerines, tobacco, tomatoes, watermelons, wheat and other vegetables. It is also used as a residual wall spray in farm buildings for house flies. Dimethoate has been administered to livestock for control of botflies. Dimethoate is moderately toxic and severe poisoning affects the central nervous system. (1)
Compound Type
  • Amide
  • Amine
  • Ester
  • Household Toxin
  • Insecticide
  • Organic Compound
  • Organophosphate
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
2-Dimethoxyphosphinothioylthio-N-methylacetamide
Cygon
Cygon 2-E
Cygon 400
Cygon 4E
Cygon insecticide
Daphene
De-fend
Demos-L40
Devigon
Dimate 267
Dimetate
Dimethoate 30 EC
Dimethoate solution
Dimethogen
Dimethoic acid
Dimethyl S-((methylcarbamoyl)methyl) phosphorodithioate
Dimethyl S-(N-(methylcarbamoyl)methyl) phosphorodithioate
Dimeton
Dimevur
Ferkethion
Fortion NM
Fosfamid
Fosfatox R
Fosfotox
Fosfotox R
Fosfotox R 35
Fostion MM
Lurgo
Maxima phlanzenschutz
O,O-dimethyl methylcarbamoylmethyl phosphorodithioate
O,O-dimethyl S-((methylcarbamoyl)methyl)phosphorodithioate
O,O-dimethyl S-(N-methylcarbamoylmethyl) dithiophosphate
O,O-dimethyl S-(N-methylcarbamoylmethyl) phosphorodithioate
O,O-dimethyl S-(N-methylcarbamylmethyl) thiothionophosphate
O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate
O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate
O,O-Dimethyl-S-(2-oxo-3-aza-butyl)-dithiophosphate
Perfecthion
Perfekthion
Phosphamid
Phosphamide
Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester
Racusan
Rebelate
Rogodan
Rogor
Rogor 20L
Rogor 40
Rogor l
Rogor p
Roxion
Roxion ua
S-methylcarbamoylmethyl O,O-dimethyl phosphorodithioate
Sevigor
Sinoratox
Sistemin
Solut
Systemic insecticide
Systemin
Systoate
Trimetion
Turbair
Chemical FormulaC5H12NO3PS2
Average Molecular Mass229.257 g/mol
Monoisotopic Mass229.000 g/mol
CAS Registry Number60-51-5
IUPAC NameO,O-dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonothioate
Traditional Namedimethoate
SMILESCNC(=O)CSP(=S)(OC)OC
InChI IdentifierInChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
InChI KeyInChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic dithiophosphoric acids and derivatives
Sub ClassDithiophosphate O-esters
Direct ParentDithiophosphate O-esters
Alternative Parents
Substituents
  • Dithiophosphate s-ester
  • Dithiophosphate o-ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
Applications
Biological Roles
Chemical Roles
Physical Properties
StateSolid
AppearanceDimethoate is a colorless crystalline solid with a camphor-like odor. (1)
Experimental Properties
PropertyValue
Melting Point52°C
Boiling Point117 °C (390°K) at 10 Pa
Solubility25 mg/mL at 21 °C [MARTIN,H & WORTHING,CR (1977)]
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.08 g/LALOGPS
logP1.21ALOGPS
logP0.34ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.34 m³·mol⁻¹ChemAxon
Polarizability21.4 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-0910000000-ed8ec0dde52f74f3a67d2020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-00di-0900000000-e025ead26ae3e68a1bd32020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-00di-0900000000-bef9184359bd74d3b4612020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-00di-0900000000-3604a83f4707c27dddf72020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-00di-0900000000-cf657743456c790d95832020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 16V, positivesplash10-0002-0900000000-a403532b2a700d0bb90e2020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 6V, positivesplash10-0002-0920000000-d02ded0e6c91c275f5352020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 13V, positivesplash10-00di-0900000000-dc425cd39054cc7d80ba2020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 20V, positivesplash10-00dl-0900000000-6eae390613eea97ecbd12020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 27V, positivesplash10-00dl-1900000000-2f6bff3bd95d96c32e1b2020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 34V, positivesplash10-006x-2900000000-0ee34ba6c3832a6b2d912020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 41V, positivesplash10-006x-4900000000-bf8f93d91440e270a87c2020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 25V, positivesplash10-00di-0900000000-76eec21ed353331cbc722020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 36V, positivesplash10-00dl-2900000000-9c36234a485bc6baec042020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 16V, positivesplash10-0002-0900000000-92b5ec6da125b0d970a12020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-2900000000-efcc4129b0b2ce4999492020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 16V, positivesplash10-006y-1900000000-a64e8fc263dddfcc80282020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00dl-0900000000-d43550cbd5a4aecf29072020-08-04View Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0udi-0390000000-612adcf5756794a5816a2020-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-2920000000-008d4aec36ec4daa873a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-5940000000-cac4e89879d5ca21a2302016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-f5ef08d5b522ad4f84062016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056s-0970000000-7ecf0622179fb1cab2442016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0731-1930000000-e6b9b176d6f431c404a32016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01b9-2900000000-565c86ecd4f189da10962016-08-03View Spectrum
MSMass Spectrum (Electron Ionization)splash10-002u-9200000000-cf18e41a937e5d76b8282014-09-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not Available2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
Toxicity Profile
Route of ExposureOral (1) ; inhalation (1) ; dermal (1)
Mechanism of ToxicityDimethoate is a cholinesterase or acetylcholinesterase (AChE) inhibitor. A cholinesterase inhibitor (or 'anticholinesterase') suppresses the action of acetylcholinesterase. Because of its essential function, chemicals that interfere with the action of acetylcholinesterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses, followed by muscle spasms and ultimately death. Nerve gases and many substances used in insecticides have been shown to act by binding a serine in the active site of acetylcholine esterase, inhibiting the enzyme completely. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop. Among the most common acetylcholinesterase inhibitors are phosphorus-based compounds, which are designed to bind to the active site of the enzyme. The structural requirements are a phosphorus atom bearing two lipophilic groups, a leaving group (such as a halide or thiocyanate), and a terminal oxygen.
MetabolismMetabolism of organophosphates occurs principally by oxidation, by hydrolysis via esterases and by reaction with glutathione. Demethylation and glucuronidation may also occur. Oxidation of organophosphorus pesticides may result in moderately toxic products. In general, phosphorothioates are not directly toxic but require oxidative metabolism to the proximal toxin. The glutathione transferase reactions produce products that are, in most cases, of low toxicity. Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of organophosphate exposure.
Toxicity ValuesLD50: 60 to 387 mg/kg (Oral, Rat) LD50: 60 mg/kg (Oral, Mouse) LD50: 400 mg/kg (Oral, Dog) LD50: 200 mg/kg (Oral, Hamster) LD50: 300 mg/kg (Oral, Rabbit) LD50: 350 mg/kg (Oral, Guinea pig) LD50: 100 mg/kg (Oral, Cat) LD50: 1000 mg/kg (Dermal, Rabbit) LD50: 353 mg/kg (Dermal, Rat) LC50: 1.2 mg/l (Rat)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Spraying and application of nonarsenical insecticides entail exposures that are probably carcinogenic to humans (Group 2A). (2)
Uses/SourcesDimethoate is an organophosphate insecticide used to kill mites and insects systemically and on contact. It is used against a wide range of insects, including aphids, thrips, planthoppers and whiteflies on ornamental plants, alfalfa, apples, corn, cotton, grapefruit, grapes, lemons, melons, oranges, pears, pecans, safflower, sorghum, soybeans, tangerines, tobacco, tomatoes, watermelons, wheat and other vegetables. It is also used as a residual wall spray in farm buildings for house flies. Dimethoate has been administered to livestock for control of botflies. (1)
Minimum Risk LevelNot Available
Health EffectsAcute exposure to cholinesterase inhibitors can cause a cholinergic crisis characterized by severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Accumulation of ACh at motor nerves causes overstimulation of nicotinic expression at the neuromuscular junction. When this occurs symptoms such as muscle weakness, fatigue, muscle cramps, fasciculation, and paralysis can be seen. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system. Symptoms associated with this are hypertension, and hypoglycemia. Overstimulation of nicotinic acetylcholine receptors in the central nervous system, due to accumulation of ACh, results in anxiety, headache, convulsions, ataxia, depression of respiration and circulation, tremor, general weakness, and potentially coma. When there is expression of muscarinic overstimulation due to excess acetylcholine at muscarinic acetylcholine receptors symptoms of visual disturbances, tightness in chest, wheezing due to bronchoconstriction, increased bronchial secretions, increased salivation, lacrimation, sweating, peristalsis, and urination can occur. Certain reproductive effects in fertility, growth, and development for males and females have been linked specifically to organophosphate pesticide exposure. Most of the research on reproductive effects has been conducted on farmers working with pesticides and insecticdes in rural areas. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. Prenatal exposure has been linked to impaired fetal growth and development. Neurotoxic effects have also been linked to poisoning with OP pesticides causing four neurotoxic effects in humans: cholinergic syndrome, intermediate syndrome, organophosphate-induced delayed polyneuropathy (OPIDP), and chronic organophosphate-induced neuropsychiatric disorder (COPIND). These syndromes result after acute and chronic exposure to OP pesticides.
SymptomsThe first symptoms include bloody or runny nose, coughing, chest discomfort, difficult or short breath, and wheezing due to constriction or excess fluid in the bronchial tubes. Skin contact may cause localized sweating and involuntary muscle contractions. Eye contact will cause pain, bleeding, tears, pupil constriction, and blurred vision. Other symptoms following any way of exposure may include pallor, nausea, vomiting, diarrhea, abdominal cramps, headache, dizziness, eye pain, blurred vision, constriction or dilation of the eye pupils, tears, salivation, sweating, and confusion. Severe poisoning will affect the central nervous system, producing incoordination, slurred speech, loss of reflexes, weakness, fatigue, involuntary muscle contractions, twitching, tremors of the tongue or eyelids, and eventually paralysis of the body extremities and the respiratory muscles. In severe cases there may also be involuntary defecation or urination, psychosis, irregular heart beats, unconsciousness, convulsions and coma. Death may be caused by respiratory failure or cardiac arrest. (1)
TreatmentIf the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally.
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID3082
ChEMBL IDCHEMBL1569524
ChemSpider ID2973
KEGG IDC14326
UniProt IDNot Available
OMIM ID
ChEBI ID34714
BioCyc IDNot Available
CTD IDD004117
Stitch IDDimethoate
PDB IDNot Available
ACToR ID487
Wikipedia LinkDimethoate
References
Synthesis ReferenceNot Available
MSDST3D0229.pdf
General References
  1. Extension Toxicology Network (1993). Pesticide Information Profile for Dimethoate. A Pesticide Information Project of Cooperative Extension Offices of Cornell University, Michigan State University, Oregon State University, and University of California at Davis. [Link]
  2. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated Genes
GeneGene SymbolGene IDInteractionChromosomeDetails
Down-Regulated Genes
GeneGene SymbolGene IDInteractionChromosomeDetails

Targets

Target Details
1. Acetylcholinesterase
General Function:
Serine hydrolase activity
Specific Function:
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name:
ACHE
Uniprot ID:
P22303
Molecular Weight:
67795.525 Da
References
  1. Rios JC, Repetto G, Galleguillos I, Jos A, Peso AD, Repetto M: High concentrations of pralidoxime are needed for the adequate reactivation of human erythrocyte acetylcholinesterase inhibited by dimethoate in vitro. Toxicol In Vitro. 2005 Oct;19(7):893-7. Epub 2005 Aug 19. [16112538 ]
Target Details
2. Cholinesterase
General Function:
Identical protein binding
Specific Function:
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:
BCHE
Uniprot ID:
P06276
Molecular Weight:
68417.575 Da
References
  1. Dell'Omo G, Shore RF: Behavioral and physiological effects of acute sublethal exposure to dimethoate on wood mice, Apodemus sylvaticus. Arch Environ Contam Toxicol. 1996 Jul;31(1):91-7. [8687995 ]
Target Details
3. Hydroxymethylglutaryl-CoA synthase, mitochondrial
General Function:
Hydroxymethylglutaryl-coa synthase activity
Specific Function:
This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase.
Gene Name:
HMGCS2
Uniprot ID:
P54868
Molecular Weight:
56634.915 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC500.05 uMCLZD_HMGCS2_6CellzDirect
AC500.05 uMCLZD_HMGCS2_6CellzDirect
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
4. Cytochrome P450 1A2
General Function:
Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
Specific Function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular Weight:
58293.76 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC500.17 uMCLZD_CYP1A2_6CellzDirect
AC500.17 uMCLZD_CYP1A2_6CellzDirect
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
5. Cytochrome P450 2C9
General Function:
Steroid hydroxylase activity
Specific Function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular Weight:
55627.365 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC500.37 uMCLZD_CYP2C9_6CellzDirect
AC500.37 uMCLZD_CYP2C9_6CellzDirect
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
6. Thrombomodulin
General Function:
Transmembrane signaling receptor activity
Specific Function:
Thrombomodulin is a specific endothelial cell receptor that forms a 1:1 stoichiometric complex with thrombin. This complex is responsible for the conversion of protein C to the activated protein C (protein Ca). Once evolved, protein Ca scissions the activated cofactors of the coagulation mechanism, factor Va and factor VIIIa, and thereby reduces the amount of thrombin generated.
Gene Name:
THBD
Uniprot ID:
P07204
Molecular Weight:
60328.72 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC501.48 uMBSK_3C_Thrombomodulin_upBioSeek
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
7. Urokinase-type plasminogen activator
General Function:
Serine-type endopeptidase activity
Specific Function:
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name:
PLAU
Uniprot ID:
P00749
Molecular Weight:
48507.09 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC501.48 uMBSK_BE3C_uPA_downBioSeek
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
8. Cytochrome P450 2C19
General Function:
Steroid hydroxylase activity
Specific Function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular Weight:
55930.545 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC502.57 uMNVS_ADME_hCYP2C19Novascreen
AC503.50 uMNVS_ADME_hCYP2C19Novascreen
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
9. Cytochrome P450 2A6
General Function:
Steroid hydroxylase activity
Specific Function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular Weight:
56501.005 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC502.92 uMNVS_ADME_hCYP2A6Novascreen
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
Target Details
10. Cytochrome P450 2B6
General Function:
Steroid hydroxylase activity
Specific Function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular Weight:
56277.81 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC506.79 uMCLZD_CYP2B6_6CellzDirect
References
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