Etrimfos

Basic Info

FADB-China IDC0298
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameEtrimfos
Molecular Chinese Name乙嘧硫磷
2D StructureNo image
CAS Number38260-54-7
PubChem CID37995
FormulaC10H17N2O4PS
IUPAC Name(6-ethoxy-2-ethylpyrimidin-4-yl)oxy-dimethoxy-sulfanylidene-lambda5-phosphane
InChI KeyFGIWFCGDPUIBEZ-UHFFFAOYSA-N
InChIInChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
Canonical SMILES

CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC

Isomeric SMILES

CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC

CFM-ID 3.0URL Link
Related linksTransportation, Processing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Etrimphos
        
            38260-54-7
        
            Satisfar
        
            Ekamet
        
            Ekamet G
        
            Ekamet ULV
        
            Satisfar DP-2
        
            Satisfar LS 5
        
            ETRIMFOS
        
            Satisfar LS 3
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:30

Properties

Property NameProperty Value
Molecular Weight292.29
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Complexity287
Monoisotopic Mass292.06466521
Exact Mass292.06466521
XLogP3.2
Formal Charge0
Heavy Atom Count18
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+0.9562
Human Intestinal AbsorptionHIA+0.9845
Caco-2 PermeabilityCaco2-0.5452
P-glycoprotein SubstrateNon-substrate0.8159
P-glycoprotein InhibitorNon-inhibitor0.8559
Non-inhibitor1.0000
Renal Organic Cation TransporterNon-inhibitor0.8927
Distribution
Subcellular localizationMitochondria0.6365
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7535
CYP450 2D6 SubstrateNon-substrate0.7367
CYP450 3A4 SubstrateSubstrate0.5175
CYP450 1A2 InhibitorNon-inhibitor0.5322
CYP450 2C9 InhibitorNon-inhibitor0.7056
CYP450 2D6 InhibitorNon-inhibitor0.9070
CYP450 2C19 InhibitorNon-inhibitor0.6079
CYP450 3A4 InhibitorNon-inhibitor0.5796
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8813
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9737
Non-inhibitor0.9547
AMES ToxicityNon AMES toxic0.7351
CarcinogensNon-carcinogens0.7917
Fish ToxicityLow FHMT0.9235
Tetrahymena Pyriformis ToxicityHigh TPT0.8151
Honey Bee ToxicityHigh HBT0.8565
BiodegradationNot ready biodegradable0.7101
Acute Oral ToxicityIII0.8067
Carcinogenicity (Three-class)Non-required0.6762

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2171LogS
Caco-2 Permeability0.9495LogPapp, cm/s
Rat Acute Toxicity2.2423LD50, mol/kg
Fish Toxicity1.7758pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2867pIGC50, ug/L

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References

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