ContaminantDB: Fenchlorphos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:31:53 UTC

Update Date

2016-11-09 01:13:41 UTC

Accession Number

CHEM007890

Identification

Common Name

Fenchlorphos

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Fenclofos	Kegg
Ronnel	KEGG
Dimethoxy-sulphanylidene-(2,4,5-trichlorophenoxy)-$l^{5}-phosphane	Generator
Dermafos	MeSH
Fenchlorfos	MeSH
Fenchlorphos	MeSH
O,O-Dimethyl O-2,4,5-trichlorophenyl phosphorothioic acid	Generator

Chemical Formula

C₈H₈Cl₃O₃PS

Average Molecular Mass

321.530 g/mol

Monoisotopic Mass

319.900 g/mol

CAS Registry Number

299-84-3

IUPAC Name

O,O-dimethyl O-2,4,5-trichlorophenyl phosphorothioate

Traditional Name

ronnel

SMILES

COP(=S)(OC)OC1=C(Cl)C=C(Cl)C(Cl)=C1

InChI Identifier

InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

InChI Key

JHJOOSLFWRRSGU-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
Phenoxy compound
Thiophosphate triester
Halobenzene
Chlorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:82125 )
Organophosphorus insecticides (C18986 )

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	0.00093 g/L	ALOGPS
logP	4.88	ALOGPS
logP	4.47	ChemAxon
logS	-5.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.28 m³·mol⁻¹	ChemAxon
Polarizability	26.74 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	splash10-00di-0009000000-258399fba1e0e5defd94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-1a2ab860686d30049994	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-3179000000-3cbba9ee1cef75c71f91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-f278b758a6a2f0bc7021	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0029000000-32441aa75007d449b94f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1239000000-55a452f54d71c435de71	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

DB11456

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

9298

Kegg Compound ID

C18986

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fenchlorphos (CHEM007890)

Structure for CHEM007890: Fenchlorphos