FRCD

Common Name	Iprobenfos(F05743)
2D Structure
FRCD ID	F05743
CAS Number	26087-47-8
PubChem CID	33294
Formula	C13H21O3PS
IUPAC Name	di(propan-2-yloxy)phosphorylsulfanylmethylbenzene
InChI Key	FCOAHACKGGIURQ-UHFFFAOYSA-N
InChI	InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
Canonical SMILES	CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1
Isomeric SMILES	CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1
Synonyms	S-BENZYL O,O-DIISOPROPYL PHOSPHOROTHIOATE Iprobenfos Kitazin P 26087-47-8 Ricid II Iprofenfos Kitazin L Ricid P Iprobenfos [BSI:ISO] O,O-Diisopropyl S-benzyl thiophosphate
Classifies	Pesticide
Update Date	Nov 13, 2018 17:07

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Hydrocarbon derivatives Organic oxides Organooxygen compounds Organothiophosphorus compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Property Name	Property Value
Molecular Weight	288.342
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	261
Monoisotopic Mass	288.095
Exact Mass	288.095
XLogP	3.2
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9639
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5491
P-glycoprotein Substrate	Non-substrate	0.7793
P-glycoprotein Inhibitor	Non-inhibitor	0.6468
P-glycoprotein Inhibitor	Non-inhibitor	0.9574
Renal Organic Cation Transporter	Non-inhibitor	0.8927
Distribution
Subcellular localization	Mitochondria	0.8506
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7652
CYP450 2D6 Substrate	Non-substrate	0.8021
CYP450 3A4 Substrate	Non-substrate	0.5343
CYP450 1A2 Inhibitor	Non-inhibitor	0.7478
CYP450 2C9 Inhibitor	Non-inhibitor	0.7112
CYP450 2D6 Inhibitor	Non-inhibitor	0.9262
CYP450 2C19 Inhibitor	Non-inhibitor	0.6492
CYP450 3A4 Inhibitor	Non-inhibitor	0.6747
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5259
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8792
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8906
AMES Toxicity	Non AMES toxic	0.8845
Carcinogens	Carcinogens	0.6852
Fish Toxicity	High FHMT	0.8614
Tetrahymena Pyriformis Toxicity	High TPT	0.9061
Honey Bee Toxicity	High HBT	0.9568
Biodegradation	Not ready biodegradable	0.7401
Acute Oral Toxicity	III	0.8172
Carcinogenicity (Three-class)	Non-required	0.6171

Model	Value	Unit
Absorption
Aqueous solubility	-4.6538	LogS
Caco-2 Permeability	1.0773	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7516	LD50, mol/kg
Fish Toxicity	1.2025	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1213	pIGC50, ug/L

MRLs

Food	Product Code	Country	MRLs	Application Date	Notes
Rice(Brown Rice)		Japan	0.2ppm
Rice		Korea	0.2ppm