ContaminantDB: Fensulfothion

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:36:18 UTC

Update Date

2026-03-31 17:38:42 UTC

Accession Number

CHEM004163

Identification

Common Name

Fensulfothion

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dasanit	ChEBI
O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate	ChEBI
O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate	ChEBI
O,O-Diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate	ChEBI
O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate	ChEBI
Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester	ChEBI
O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioic acid	Generator
O,O-Diethyl O-(p-(methylsulphinyl)phenyl) phosphorothioate	Generator
O,O-Diethyl O-(p-(methylsulphinyl)phenyl) phosphorothioic acid	Generator
O,O-Diethyl O-4-methylsulfinylphenyl phosphorothioate	Generator
O,O-Diethyl O-4-methylsulfinylphenyl phosphorothioic acid	Generator
O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioic acid	Generator
O,O-Diethyl O-[4-(methylsulfinyl)phenyl] thiophosphoric acid	Generator
O,O-Diethyl O-[4-(methylsulphinyl)phenyl] thiophosphate	Generator
O,O-Diethyl O-[4-(methylsulphinyl)phenyl] thiophosphoric acid	Generator
O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphoric acid	Generator
O,O-Diethyl O-p-(methylsulphinyl)phenyl thiophosphate	Generator
O,O-Diethyl O-p-(methylsulphinyl)phenyl thiophosphoric acid	Generator
Phosphorothioate, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester	Generator
Phosphorothioate, O,O-diethyl O-(4-(methylsulphinyl)phenyl) ester	Generator
Phosphorothioic acid, O,O-diethyl O-(4-(methylsulphinyl)phenyl) ester	Generator
Fensulphothion	Generator
Diethoxy-(4-methylsulphinylphenoxy)-sulphanylidene-$l^{5}-phosphane	Generator
Dansit	MeSH
Fensulfothion	MeSH

Chemical Formula

C₁₁H₁₇O₄PS₂

Average Molecular Mass

308.350 g/mol

Monoisotopic Mass

308.031 g/mol

CAS Registry Number

115-90-2

IUPAC Name

O,O-diethyl O-4-methanesulfinylphenyl phosphorothioate

Traditional Name

fensulfothion

SMILES

CCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)=O

InChI Identifier

InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3

InChI Key

XDNBJTQLKCIJBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Phenyl sulfoxide
Phenoxy compound
Thiophosphate triester
Benzenoid
Monocyclic benzene moiety
Sulfoxide
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfoxide (CHEBI:34760 )
organic thiophosphate (CHEBI:34760 )
organothiophosphate insecticide (CHEBI:34760 )
Organophosphorus insecticides (C14510 )
a small molecule (CPD-8966 )

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	0.54 g/L	ALOGPS
logP	2.35	ALOGPS
logP	2.11	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	79.73 m³·mol⁻¹	ChemAxon
Polarizability	30.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-1197000000-9c35fc5670964a25ed8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zgi-1390000000-fe98f3a3118cbb9136a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00tu-4940000000-db4f5fda7cf13969392e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bvi-2294000000-4b8fce8ca0add7c0bdd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h00-1290000000-18208837a7c89e7b22b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-3690000000-bac4ee6bcde4df2da26b	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

Not Available

FooDB ID

Not Available

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

Fensulfothion

Chemspider ID

Not Available

ChEBI ID

34760

PubChem Compound ID

8292

Kegg Compound ID

C14510

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fensulfothion (CHEM004163)

Structure for CHEM004163: Fensulfothion