ContaminantDB: Phenthoate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:15 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008071

Identification

Common Name

Phenthoate

Class

Small Molecule

Description

An organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group.

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
Dimephenthioate	ChEBI
Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate	ChEBI
Fenthoate	ChEBI
O,O-Dimethyl S-alpha-ethoxycarbonylbenzyl phosphorodithioate	ChEBI
S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate	ChEBI
Dimephenthioic acid	Generator
Ethyl a-((dimethoxyphosphenothioyl)thio)benzeneacetate	Generator
Ethyl a-((dimethoxyphosphenothioyl)thio)benzeneacetic acid	Generator
Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetic acid	Generator
Ethyl α-((dimethoxyphosphenothioyl)thio)benzeneacetate	Generator
Ethyl α-((dimethoxyphosphenothioyl)thio)benzeneacetic acid	Generator
Fenthoic acid	Generator
O,O-Dimethyl S-a-ethoxycarbonylbenzyl phosphorodithioate	Generator
O,O-Dimethyl S-a-ethoxycarbonylbenzyl phosphorodithioic acid	Generator
O,O-Dimethyl S-alpha-ethoxycarbonylbenzyl phosphorodithioic acid	Generator
O,O-Dimethyl S-α-ethoxycarbonylbenzyl phosphorodithioate	Generator
O,O-Dimethyl S-α-ethoxycarbonylbenzyl phosphorodithioic acid	Generator
S-[a-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate	Generator
S-[a-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioic acid	Generator
S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioic acid	Generator
S-[Α-(ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate	Generator
S-[Α-(ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioic acid	Generator
Phenthoic acid	Generator
Ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetic acid	Generator
Ethyl 2-dimethoxyphosphinothioylsulphanyl-2-phenylacetate	Generator
Ethyl 2-dimethoxyphosphinothioylsulphanyl-2-phenylacetic acid	Generator
Elsan	MeSH
Phenthoate	MeSH
Phenthoate, (+)-isomer	MeSH
Phenthoate, (+-)-isomer	MeSH
Phendal	MeSH
Cidial	MeSH
Cidiale	MeSH
Phenthoate, (-)-isomer	MeSH
O,O-Dimethyl S-alpha-ethoxycarbonylbenzylphosphorodithioate	MeSH

Chemical Formula

C₁₂H₁₇O₄PS₂

Average Molecular Mass

320.360 g/mol

Monoisotopic Mass

320.031 g/mol

CAS Registry Number

254642

IUPAC Name

ethyl 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-2-phenylacetate

Traditional Name

elsan

SMILES

CCOC(=O)C(SP(=S)(OC)OC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3

InChI Key

XAMUDJHXFNRLCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Dithiophosphate o-ester
Dithiophosphate s-ester
Organic dithiophosphate
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organothiophosphorus compound
Sulfenyl compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ethyl ester (CHEBI:34917 )
organic thiophosphate (CHEBI:34917 )
organothiophosphate insecticide (CHEBI:34917 )
Organophosphorus insecticides (C14429 )

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	0.0038 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.36	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-7.3	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	8	ChemAxon
Refractivity	82.49 m³·mol⁻¹	ChemAxon
Polarizability	31.17 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	splash10-0002-1290000000-c5f01f7db279529e5827	Spectrum
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	splash10-0072-0391000000-b77424b4c59b6ed5cd10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0190000000-0aa79cd06ff7e619a336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1930000000-fdd231bbaf6703ea27b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00rj-1193000000-61c083c9e8fdb76ae727	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-2191000000-daac06484737039b15da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0900-1390000000-fcd4b4f2c7875041d051	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

HMDB0256420

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

Phenthoate

Chemspider ID

16492

ChEBI ID

34917

PubChem Compound ID

Not Available

Kegg Compound ID

C14429

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phenthoate (CHEM008071)

Structure for CHEM008071: Phenthoate