ContaminantDB: Iprobenfos

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:35:18 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM008002

Identification

Common Name

Iprobenfos

Class

Small Molecule

Description

An organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight.

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Kitazin p	ChEBI
O,O-Bis(1-methylethyl) S-(phenylmethyl)phosphorothioate	ChEBI
O,O-Diisopropyl S-benzyl phosphorothioate	ChEBI
O,O-DIIsopropyl S-benzyl thiophosphate	ChEBI
Phosphorothioic acid, S-benzyl O,O-diisopropyl ester	ChEBI
S-Benzyl diisopropyl phosphorothioate	ChEBI
S-Benzyl O,O-diisopropyl phosphorothioate	ChEBI
S-Benzyl O,O-diisopropyl thiophosphate	ChEBI
IBP	Kegg
O,O-Bis(1-methylethyl) S-(phenylmethyl)phosphorothioic acid	Generator
O,O-Diisopropyl S-benzyl phosphorothioic acid	Generator
O,O-DIIsopropyl S-benzyl thiophosphoric acid	Generator
Phosphorothioate, S-benzyl O,O-diisopropyl ester	Generator
S-Benzyl diisopropyl phosphorothioic acid	Generator
S-Benzyl O,O-diisopropyl phosphorothioic acid	Generator
S-Benzyl O,O-diisopropyl thiophosphoric acid	Generator
Iprofenfos	HMDB
Kitazin L	HMDB
O,O-Bis(1-methylethyl) S-phenylmethyl phosphorothioate	HMDB
O,O-Bis(1-methylethyl) S-phenylmethyl phosphorothioate, 9ci	HMDB
O,O-DIIsopropyl S-benzyl phosphorothiolate	HMDB
O,O-DIIsopropyl-S-benzylester kyseliny thiofosforecne	HMDB
O,O-DIIsopropyl-S-benzylthiophosphate	HMDB
Ricid II	HMDB
Ricid p	HMDB
S-Benzyl diisopropylphosphorothiolate	HMDB
S-Benzyl O,O-diisopropyl phosphorothioate, 8ci	HMDB
S-Benzyl-O,o'-diisopropylphosphorothiolate	HMDB

Chemical Formula

C₁₃H₂₁O₃PS

Average Molecular Mass

288.343 g/mol

Monoisotopic Mass

288.095 g/mol

CAS Registry Number

26087-47-8

IUPAC Name

bis(propan-2-yl) (benzylsulfanyl)phosphonate

Traditional Name

iprobenfos

SMILES

CC(C)OP(=O)(OC(C)C)SCC1=CC=CC=C1

InChI Identifier

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

InChI Key

FCOAHACKGGIURQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Sulfenyl compound
Organothiophosphorus compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:79737 )
Organophosphorus fungicides (C15230 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.76	ALOGPS
logP	3.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.55 m³·mol⁻¹	ChemAxon
Polarizability	30.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9240000000-05cdde724a5f17e5a1ca	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kbb-2690000000-c8fecad2b510946b3043	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1190000000-196c1f793390eaffef38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-7bf887779624c6e2a5e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-0690000000-56feb99d89cdf2b3ee7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ea-1960000000-6571030797dbd11c5e29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fsr-0940000000-09868fec081088f35cc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0930000000-5c24cae99992dd6ac5bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0930000000-e93d841bcc8e0c24c5c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-0900000000-187ebd551a11fb3c6543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-0190000000-c0dcb172390b4ba25eea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9610000000-0325cb83fcdfa8f0b2a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9500000000-913aa31ef3c835eefc29	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031768

FooDB ID

FDB008441

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16235270

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21674152

3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Iprobenfos (CHEM008002)

Structure for CHEM008002: Iprobenfos