ContaminantDB: Chlorthiophos sulfoxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:53 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008129

Identification

Common Name

Chlorthiophos sulfoxide

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
O-2,5-Dichloro-4-methanesulfinylphenyl O,O-diethyl phosphorothioic acid	Generator
O-2,5-Dichloro-4-methanesulphinylphenyl O,O-diethyl phosphorothioate	Generator
O-2,5-Dichloro-4-methanesulphinylphenyl O,O-diethyl phosphorothioic acid	Generator

Chemical Formula

C₁₁H₁₅Cl₂O₄PS₂

Average Molecular Mass

377.230 g/mol

Monoisotopic Mass

375.953 g/mol

CAS Registry Number

29185-21-5

IUPAC Name

O-2,5-dichloro-4-methanesulfinylphenyl O,O-diethyl phosphorothioate

Traditional Name

O-2,5-dichloro-4-methanesulfinylphenyl O,O-diethyl phosphorothioate

SMILES

CCOP(=S)(OCC)OC1=CC(Cl)=C(C=C1Cl)S(C)=O

InChI Identifier

InChI=1S/C11H15Cl2O4PS2/c1-4-15-18(19,16-5-2)17-10-6-9(13)11(20(3)14)7-8(10)12/h6-7H,4-5H2,1-3H3

InChI Key

ROXYXQSWBAJYEI-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
1,4-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Sulfoxide
Sulfinyl compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.2 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.32	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	19.27	ChemAxon
pKa (Strongest Basic)	-6.8	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	89.34 m³·mol⁻¹	ChemAxon
Polarizability	34.56 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0009000000-d5a3aa2b390f2823fb4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-1019000000-eba96956d197db56ad02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-3492000000-bc43fb7da63b79229b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ka-4119000000-bdfef220c52bcc403268	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-3109000000-610895785745139cd1da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03xr-7219000000-01579f0e08c58ef56f11	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

566412

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorthiophos sulfoxide (CHEM008129)

Structure for CHEM008129: Chlorthiophos sulfoxide