Diazinon

Basic Info

FADB-China IDC0297
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameDiazinon
Molecular Chinese Name二嗪磷
2D StructureNo image
CAS Number333-41-5
PubChem CID3017
FormulaC12H21N2O3PS
IUPAC NameDiethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
InChI KeyFHIVAFMUCKRCQO-UHFFFAOYSA-N
InChIInChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
Canonical SMILES

CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C

Isomeric SMILES

CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C

CFM-ID 3.0URL Link
Related linksTransportation, Processing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Diazinon
        
            Dimpylate
        
            333-41-5
        
            Diazinone
        
            Oleodiazinon
        
            Neocidol
        
            Ciazinon
        
            Dassitox
        
            Diazitol
        
            Ektoband
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:30

Properties

Property NameProperty Value
Molecular Weight304.35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Complexity307
Monoisotopic Mass304.10105072
Exact Mass304.10105072
XLogP3.8
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+0.9623
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2-0.5486
P-glycoprotein SubstrateNon-substrate0.8155
P-glycoprotein InhibitorNon-inhibitor0.6836
Non-inhibitor0.9968
Renal Organic Cation TransporterNon-inhibitor0.9118
Distribution
Subcellular localizationMitochondria0.7216
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7520
CYP450 2D6 SubstrateNon-substrate0.6616
CYP450 3A4 SubstrateNon-substrate0.5139
CYP450 1A2 InhibitorNon-inhibitor0.5378
CYP450 2C9 InhibitorNon-inhibitor0.6426
CYP450 2D6 InhibitorNon-inhibitor0.8985
CYP450 2C19 InhibitorNon-inhibitor0.5590
CYP450 3A4 InhibitorInhibitor0.7960
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8359
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9680
Non-inhibitor0.9176
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.7546
Fish ToxicityLow FHMT0.5095
Tetrahymena Pyriformis ToxicityHigh TPT0.7625
Honey Bee ToxicityHigh HBT0.8861
BiodegradationNot ready biodegradable0.9184
Acute Oral ToxicityII0.7374
Carcinogenicity (Three-class)Non-required0.6941

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7028LogS
Caco-2 Permeability1.1302LogPapp, cm/s
Rat Acute Toxicity3.6326LD50, mol/kg
Fish Toxicity1.8250pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2954pIGC50, 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)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Diazoxon		 

ToxinDB, T3DB, ToxCast & Tox21 Chemicals

Link

References

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