Blotic

Basic Info

FADB-China IDC0296
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameBlotic
Molecular Chinese Name巴胺磷
2D StructureNo image
CAS NumberNone
PubChem CID6434101
FormulaC10H20NO4PS
IUPAC NamePropan-2-yl (Z)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
InChI KeyBZNDWPRGXNILMS-CLFYSBASSA-N
InChIInChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7-
Canonical SMILES

CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C

Isomeric SMILES

CCNP(=S)(OC)O/C(=C\C(=O)OC(C)C)/C

CFM-ID 3.0URL Link
Related linksTransportation, Processing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Tsar
        
            VEL 4283 (Obs.)
        
            Deadmag
        
            Blotic
        
            Propetamphos [BAN]
        
            Safrotin S 200
        
            Caswell No. 706A
        
            SAN 322I
        
            HSDB 6985
        
            OMS 1502
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:29

Properties

Property NameProperty Value
Molecular Weight281.31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Complexity330
Monoisotopic Mass281.0850663
Exact Mass281.0850663
XLogP2.8
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9021
Human Intestinal AbsorptionHIA+0.9830
Caco-2 PermeabilityCaco2-0.5561
P-glycoprotein SubstrateNon-substrate0.8464
P-glycoprotein InhibitorNon-inhibitor0.5690
Non-inhibitor0.9347
Renal Organic Cation TransporterNon-inhibitor0.9456
Distribution
Subcellular localizationMitochondria0.6461
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8698
CYP450 2D6 SubstrateNon-substrate0.8210
CYP450 3A4 SubstrateNon-substrate0.5350
CYP450 1A2 InhibitorNon-inhibitor0.6544
CYP450 2C9 InhibitorNon-inhibitor0.6468
CYP450 2D6 InhibitorNon-inhibitor0.8858
CYP450 2C19 InhibitorNon-inhibitor0.5910
CYP450 3A4 InhibitorNon-inhibitor0.8541
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6067
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9394
Non-inhibitor0.8832
AMES ToxicityNon AMES toxic0.6896
CarcinogensCarcinogens 0.5802
Fish ToxicityHigh FHMT0.8799
Tetrahymena Pyriformis ToxicityHigh TPT0.9024
Honey Bee ToxicityHigh HBT0.9256
BiodegradationNot ready biodegradable0.7002
Acute Oral ToxicityII0.7401
Carcinogenicity (Three-class)Non-required0.5875

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3475LogS
Caco-2 Permeability0.5381LogPapp, cm/s
Rat Acute Toxicity3.6851LD50, mol/kg
Fish Toxicity1.4410pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1690pIGC50, ug/L

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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
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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)