Diethion

Basic Info

FADB-China IDC0306
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameDiethion
Molecular Chinese Name乙硫磷
2D StructureNo image
CAS Number563-12-2
PubChem CID3286
FormulaC9H22O4P2S4
IUPAC NameDiethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
InChI KeyRIZMRRKBZQXFOY-UHFFFAOYSA-N
InChIInChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3
Canonical SMILES

CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

Isomeric SMILES

CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

CFM-ID 3.0URL Link
Related linksTransportation, Processing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Ethion
        
            Diethion
        
            563-12-2
        
            Ethanox
        
            Ethopaz
        
            Embathion
        
            Rhodocide
        
            Ethodan
        
            Hylemox
        
            Nialate
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:33

Properties

Property NameProperty Value
Molecular Weight384.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Complexity279
Monoisotopic Mass383.98761788
Exact Mass383.98761788
XLogP5.1
Formal Charge0
Heavy Atom Count19
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+0.8971
Human Intestinal AbsorptionHIA+0.9878
Caco-2 PermeabilityCaco2-0.5437
P-glycoprotein SubstrateNon-substrate0.8457
P-glycoprotein InhibitorNon-inhibitor0.7028
Non-inhibitor0.9205
Renal Organic Cation TransporterNon-inhibitor0.9406
Distribution
Subcellular localizationMitochondria0.6257
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8357
CYP450 2D6 SubstrateNon-substrate0.8439
CYP450 3A4 SubstrateNon-substrate0.6242
CYP450 1A2 InhibitorNon-inhibitor0.8505
CYP450 2C9 InhibitorNon-inhibitor0.7455
CYP450 2D6 InhibitorNon-inhibitor0.9167
CYP450 2C19 InhibitorNon-inhibitor0.7497
CYP450 3A4 InhibitorNon-inhibitor0.5223
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7021
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8863
Non-inhibitor0.9242
AMES ToxicityNon AMES toxic0.9133
CarcinogensCarcinogens 0.7577
Fish ToxicityHigh FHMT0.7948
Tetrahymena Pyriformis ToxicityHigh TPT0.6571
Honey Bee ToxicityHigh HBT0.9543
BiodegradationNot ready biodegradable0.9121
Acute Oral ToxicityI0.8371
Carcinogenicity (Three-class)Non-required0.6643

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4469LogS
Caco-2 Permeability0.7259LogPapp, cm/s
Rat Acute Toxicity4.1074LD50, mol/kg
Fish Toxicity2.1854pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4379pIGC50, ug/L

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FADB-China ID F0025
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Food Type Processed food
References List of non-edible substances that may be illegally added in food (third batch)
FADB-China ID F0027
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References List of non-edible substances that may be illegally added in food (third batch)
FADB-China ID F0028
Food Image No Pictures
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References List of non-edible substances that may be illegally added in food (third batch)

References

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