Monocrotophos

Basic Info

FADB-China IDC0294
Substance NameOrganophosphorus pesticide
Substance Chinese Name有机磷农药
Molecular NameMonocrotophos
Molecular Chinese Name久效磷
2D StructureNo image
CAS NumberNone
PubChem CID5371562
FormulaC7H14NO5P
IUPAC NameDimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate
InChI KeyKRTSDMXIXPKRQR-AATRIKPKSA-N
InChIInChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+
Canonical SMILES

CC(=CC(=O)NC)OP(=O)(OC)OC

Isomeric SMILES

C/C(=C\C(=O)NC)/OP(=O)(OC)OC

CFM-ID 3.0URL Link
Related linksTransportation, Processing
Addition PurposesDesinsectization
Molecular Synonyms
        
            Azodrin
        
            Nuvacron
        
            Corophos
        
            Monocron
        
            Monostar
        
            Parryfos
        
            Apadrin
        
            Pillardrin
        
            Biloborn
        
            MONOCROTOPHOS
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:29

Properties

Property NameProperty Value
Molecular Weight223.16
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Complexity267
Monoisotopic Mass223.06095955
Exact Mass223.06095955
XLogP-0.2
Formal Charge0
Heavy Atom Count14
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9644
Human Intestinal AbsorptionHIA+0.9238
Caco-2 PermeabilityCaco2-0.5168
P-glycoprotein SubstrateNon-substrate0.8738
P-glycoprotein InhibitorNon-inhibitor0.7478
Non-inhibitor0.8670
Renal Organic Cation TransporterNon-inhibitor0.9589
Distribution
Subcellular localizationMitochondria0.7808
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8343
CYP450 2D6 SubstrateNon-substrate0.8286
CYP450 3A4 SubstrateSubstrate0.5104
CYP450 1A2 InhibitorNon-inhibitor0.7956
CYP450 2C9 InhibitorNon-inhibitor0.8314
CYP450 2D6 InhibitorNon-inhibitor0.9205
CYP450 2C19 InhibitorNon-inhibitor0.7920
CYP450 3A4 InhibitorNon-inhibitor0.8482
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9520
Non-inhibitor0.9680
AMES ToxicityAMES toxic0.9108
CarcinogensCarcinogens 0.5509
Fish ToxicityLow FHMT0.6004
Tetrahymena Pyriformis ToxicityHigh TPT0.7991
Honey Bee ToxicityHigh HBT0.8726
BiodegradationReady biodegradable0.6884
Acute Oral ToxicityI0.7954
Carcinogenicity (Three-class)Non-required0.4417

ADMET -- Regression

Model Value Unit
Aqueous solubility0.5874LogS
Caco-2 Permeability0.6402LogPapp, cm/s
Rat Acute Toxicity4.4145LD50, mol/kg
Fish Toxicity1.3440pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1932pIGC50, 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

Dicrotophos		 

FRCD

Link

References

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