ContaminantDB: Carbophenothion

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:36 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004305

Identification

Common Name

Carbophenothion

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O-Diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)phosphonothioic acid	Generator
O,O-Diethyl ({[(4-chlorophenyl)sulphanyl]methyl}sulphanyl)phosphonothioate	Generator
O,O-Diethyl ({[(4-chlorophenyl)sulphanyl]methyl}sulphanyl)phosphonothioic acid	Generator
R-1303Carbophenothion	ChEMBL
Trithion	MeSH

Chemical Formula

C₁₁H₁₆ClO₂PS₃

Average Molecular Mass

342.865 g/mol

Monoisotopic Mass

341.974 g/mol

CAS Registry Number

786-19-6

IUPAC Name

O,O-diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)phosphonothioate

Traditional Name

O,O-diethyl {[(4-chlorophenyl)sulfanyl]methyl}sulfanylphosphonothioate

SMILES

CCOP(=S)(OCC)SCSC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3

InChI Key

VEDTXTNSFWUXGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
Chlorobenzene
Halobenzene
Alkylarylthioether
Benzenoid
Dithiophosphate s-ester
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Dithiophosphate o-ester
Organic dithiophosphate
Sulfenyl compound
Organothiophosphorus compound
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic sulfide (CHEBI:82107 )
Organophosphorus insecticides (C18968 )

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	0.00027 g/L	ALOGPS
logP	5.5	ALOGPS
logP	4.89	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.88 m³·mol⁻¹	ChemAxon
Polarizability	33.77 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0901000000-ad5b201b460fa92498bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054x-0901000000-213d1121b39809f88cab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-4900000000-6f6bf06da9ef344baf8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0849000000-a3c6b4b72f2ef26841b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0911000000-acdde9b9d70e10f9df99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0890000000-a06873bcdef2032068db	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

13081

Kegg Compound ID

C18968

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Carbophenothion (CHEM004305)

Structure for CHEM004305: Carbophenothion