Kitazin

Basic Info

FADB-China IDC0301
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameKitazin
Molecular Chinese Name稻瘟净
2D StructureNo image
CAS Number13286-32-3
PubChem CID25834
FormulaC11H17O3PS
IUPAC NameDiethoxyphosphorylsulfanylmethylbenzene
InChI KeyXFMJUIKWKVJNDY-UHFFFAOYSA-N
InChIInChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Canonical SMILES

CCOP(=O)(OCC)SCC1=CC=CC=C1

Isomeric SMILES

CCOP(=O)(OCC)SCC1=CC=CC=C1

CFM-ID 3.0URL Link
Related linksProcessing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Kitazin
        
            Kitazine
        
            13286-32-3
        
            Ritacin-P [Russian]
        
            O,O-Diethyl S-benzyl thiophosphate
        
            O,O-DIETHYL S-BENZYL PHOSPHOROTHIOATE
        
            Diethoxyphosphorylsulfanylmethylbenzene
        
            Phosphorothioic acid, O,O-diethyl S-(phenylmethyl) ester
        
            Ricide
        
            S-Benzyl O,O-diethyl phosphorothioate
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:31

Properties

Property NameProperty Value
Molecular Weight260.29
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Complexity219
Monoisotopic Mass260.06360258
Exact Mass260.06360258
XLogP2.1
Formal Charge0
Heavy Atom Count16
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+0.9449
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5258
P-glycoprotein SubstrateNon-substrate0.7604
P-glycoprotein InhibitorNon-inhibitor0.7282
Non-inhibitor0.9579
Renal Organic Cation TransporterNon-inhibitor0.8811
Distribution
Subcellular localizationMitochondria0.7275
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8174
CYP450 2D6 SubstrateNon-substrate0.7775
CYP450 3A4 SubstrateNon-substrate0.6562
CYP450 1A2 InhibitorNon-inhibitor0.7565
CYP450 2C9 InhibitorNon-inhibitor0.7185
CYP450 2D6 InhibitorNon-inhibitor0.9171
CYP450 2C19 InhibitorNon-inhibitor0.6880
CYP450 3A4 InhibitorNon-inhibitor0.8054
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5353
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8376
Non-inhibitor0.9017
AMES ToxicityNon AMES toxic0.8839
CarcinogensCarcinogens 0.6689
Fish ToxicityHigh FHMT0.9432
Tetrahymena Pyriformis ToxicityHigh TPT0.9766
Honey Bee ToxicityHigh HBT0.9352
BiodegradationNot ready biodegradable0.6925
Acute Oral ToxicityIII0.8375
Carcinogenicity (Three-class)Non-required0.6270

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2435LogS
Caco-2 Permeability0.9767LogPapp, cm/s
Rat Acute Toxicity3.3146LD50, mol/kg
Fish Toxicity2.0928pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1760pIGC50, 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

Iprobenfos		 

FRCD

Link

References

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