ContaminantDB: Jodfenphos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:40 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008084

Identification

Common Name

Jodfenphos

Class

Small Molecule

Description

Not Available

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
Jodfenphos	Kegg
O-2,5-Dichloro-4-iodophenyl O,O-dimethyl phosphorothioic acid	Generator
(2,5-dichloro-4-Iodophenoxy)-dimethoxy-sulphanylidene-$l^{5}-phosphane	Generator
Alfacron	MeSH
CIBA-C-9491	MeSH
O,O-Dimethyl-O-(2,5-dichloro-4-iodophenyl)thiophosphate	MeSH
O-(2,5-dichloro-4-Iodophenyl) O,O-dimethyl phosphorothioate	MeSH
Iodofenphos	MeSH

Chemical Formula

C₈H₈Cl₂IO₃PS

Average Molecular Mass

412.990 g/mol

Monoisotopic Mass

411.835 g/mol

CAS Registry Number

18181-70-9

IUPAC Name

O-2,5-dichloro-4-iodophenyl O,O-dimethyl phosphorothioate

Traditional Name

iodofenphos

SMILES

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

InChI Identifier

InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3

InChI Key

LFVLUOAHQIVABZ-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
1,4-dichlorobenzene
Thiophosphate triester
Chlorobenzene
Halobenzene
Iodobenzene
Aryl chloride
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organohalogen compound
Organochloride
Organoiodide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:82136 )
Organophosphorus insecticides (C19002 )

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	0.00068 g/L	ALOGPS
logP	5	ALOGPS
logP	4.8	ChemAxon
logS	-5.8	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	78.84 m³·mol⁻¹	ChemAxon
Polarizability	29.98 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	splash10-03di-0000900000-e8cf65206522e5629bc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000900000-8e2222004715049d8612	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-3107900000-a4145e19fda9120fa5e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-ba24abca6aa6316a7c6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0002900000-fd4fb6b48d10ced810b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1112900000-03225adaec1fdda55b35	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

28935

Kegg Compound ID

C19002

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Jodfenphos (CHEM008084)

Structure for CHEM008084: Jodfenphos