Quinalphos

Basic Info

FADB-China IDC0308
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameQuinalphos
Molecular Chinese Name喹硫磷
2D StructureNo image
CAS Number13593-03-8
PubChem CID26124
FormulaC12H15N2O3PS
IUPAC NameDiethoxy-quinoxalin-2-yloxy-sulfanylidene-lambda5-phosphane
InChI KeyJYQUHIFYBATCCY-UHFFFAOYSA-N
InChIInChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
Canonical SMILES

CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1

Isomeric SMILES

CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1

CFM-ID 3.0URL Link
Related linksTransportation, Processing
Addition PurposesDesinsectization
Molecular Synonyms
        
            QUINALPHOS
        
            Bayrusil
        
            Diethquinalphion
        
            13593-03-8
        
            Ekalux
        
            Quinaltaf
        
            Savall
        
            Bayer 77049
        
            Wie oben
        
            Diethquinalphione
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:34

Properties

Property NameProperty Value
Molecular Weight298.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Complexity322
Monoisotopic Mass298.05410052
Exact Mass298.05410052
XLogP4.4
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+0.9379
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2-0.5499
P-glycoprotein SubstrateNon-substrate0.6499
P-glycoprotein InhibitorInhibitor0.5432
Non-inhibitor0.9900
Renal Organic Cation TransporterNon-inhibitor0.8856
Distribution
Subcellular localizationMitochondria0.6176
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7833
CYP450 2D6 SubstrateNon-substrate0.6393
CYP450 3A4 SubstrateSubstrate0.5243
CYP450 1A2 InhibitorInhibitor0.5853
CYP450 2C9 InhibitorNon-inhibitor0.5284
CYP450 2D6 InhibitorNon-inhibitor0.9028
CYP450 2C19 InhibitorInhibitor0.5789
CYP450 3A4 InhibitorInhibitor0.9321
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5414
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9354
Non-inhibitor0.7658
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7567
Fish ToxicityHigh FHMT0.8476
Tetrahymena Pyriformis ToxicityHigh TPT0.8665
Honey Bee ToxicityHigh HBT0.8775
BiodegradationNot ready biodegradable0.9973
Acute Oral ToxicityI0.7787
Carcinogenicity (Three-class)Non-required0.6899

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.7366LogS
Caco-2 Permeability1.0217LogPapp, cm/s
Rat Acute Toxicity4.0289LD50, mol/kg
Fish Toxicity1.7253pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4723pIGC50, ug/L

Related Foods

FADB-China ID F0025
Food Image No Pictures
Food Name Ham
Food Chinese Name 火腿
Food Type Processed food
References List of non-edible substances that may be illegally added in food (third batch)
FADB-China ID F0027
Food Image No Pictures
Food Name Dried fish
Food Chinese Name 鱼干
Food Type Processed food
References List of non-edible substances that may be illegally added in food (third batch)
FADB-China ID F0028
Food Image No Pictures
Food Name Salted fish
Food Chinese Name 咸鱼
Food Type Processed food
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)