Dichlorvos

Basic Info

FADB-China IDC0028
Substance NameDichlorvos
Substance Chinese Name敌敌畏
Molecular NameDichlorvos
Molecular Chinese Name敌敌畏
2D StructureNo image
CAS Number62-73-7
PubChem CID3039
FormulaC4H7Cl2O4P
IUPAC Name2,2-dichloroethenyl dimethyl phosphate
InChI KeyOEBRKCOSUFCWJD-UHFFFAOYSA-N
InChIInChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
Canonical SMILES

COP(=O)(OC)OC=C(Cl)Cl

Isomeric SMILES

COP(=O)(OC)OC=C(Cl)Cl

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Dichlorvos
        
            62-73-7
        
            DDVP
        
            Dichlorophos
        
            Vapona
        
            Chlorvinphos
        
            Brevinyl
        
            Canogard
        
            Dichlorphos
        
            Divipan
Data UploaderMinQing Cai
Update DateAug 02, 2019 10:43

Properties

Property NameProperty Value
Molecular Weight220.97
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Complexity181
Monoisotopic Mass219.9459011
Exact Mass219.9459011
XLogP1.4
Formal Charge0
Heavy Atom Count11
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9407
Human Intestinal AbsorptionHIA+0.9801
Caco-2 PermeabilityCaco2-0.5670
P-glycoprotein SubstrateNon-substrate0.8353
P-glycoprotein InhibitorNon-inhibitor0.8842
Non-inhibitor0.9790
Renal Organic Cation TransporterNon-inhibitor0.9483
Distribution
Subcellular localizationMitochondria0.7534
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8187
CYP450 2D6 SubstrateNon-substrate0.8682
CYP450 3A4 SubstrateNon-substrate0.5097
CYP450 1A2 InhibitorNon-inhibitor0.7935
CYP450 2C9 InhibitorNon-inhibitor0.8433
CYP450 2D6 InhibitorNon-inhibitor0.9190
CYP450 2C19 InhibitorNon-inhibitor0.6278
CYP450 3A4 InhibitorNon-inhibitor0.8981
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8319
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8899
Non-inhibitor0.9360
AMES ToxicityAMES toxic0.9108
CarcinogensCarcinogens 0.7405
Fish ToxicityHigh FHMT0.7290
Tetrahymena Pyriformis ToxicityHigh TPT0.8842
Honey Bee ToxicityHigh HBT0.9385
BiodegradationNot ready biodegradable0.9342
Acute Oral ToxicityI0.7847
Carcinogenicity (Three-class)Danger0.7193

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3467LogS
Caco-2 Permeability0.4947LogPapp, cm/s
Rat Acute Toxicity4.0826LD50, mol/kg
Fish Toxicity1.0594pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0119pIGC50, ug/L

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References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (third batch)