Phenthoate (CHEM008071)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:37:15 UTC
Update Date2026-04-17 16:22:28 UTC
Accession NumberCHEM008071
Identification
Common NamePhenthoate
ClassSmall Molecule
DescriptionAn organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group.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 TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DimephenthioateChEBI
Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetateChEBI
FenthoateChEBI
O,O-Dimethyl S-alpha-ethoxycarbonylbenzyl phosphorodithioateChEBI
S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioateChEBI
Dimephenthioic acidGenerator
Ethyl a-((dimethoxyphosphenothioyl)thio)benzeneacetateGenerator
Ethyl a-((dimethoxyphosphenothioyl)thio)benzeneacetic acidGenerator
Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetic acidGenerator
Ethyl α-((dimethoxyphosphenothioyl)thio)benzeneacetateGenerator
Ethyl α-((dimethoxyphosphenothioyl)thio)benzeneacetic acidGenerator
Fenthoic acidGenerator
O,O-Dimethyl S-a-ethoxycarbonylbenzyl phosphorodithioateGenerator
O,O-Dimethyl S-a-ethoxycarbonylbenzyl phosphorodithioic acidGenerator
O,O-Dimethyl S-alpha-ethoxycarbonylbenzyl phosphorodithioic acidGenerator
O,O-Dimethyl S-α-ethoxycarbonylbenzyl phosphorodithioateGenerator
O,O-Dimethyl S-α-ethoxycarbonylbenzyl phosphorodithioic acidGenerator
S-[a-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioateGenerator
S-[a-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioic acidGenerator
S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioic acidGenerator
S-[Α-(ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioateGenerator
S-[Α-(ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioic acidGenerator
Phenthoic acidGenerator
Ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetic acidGenerator
Ethyl 2-dimethoxyphosphinothioylsulphanyl-2-phenylacetateGenerator
Ethyl 2-dimethoxyphosphinothioylsulphanyl-2-phenylacetic acidGenerator
ElsanMeSH
PhenthoateMeSH
Phenthoate, (+)-isomerMeSH
Phenthoate, (+-)-isomerMeSH
PhendalMeSH
CidialMeSH
CidialeMeSH
Phenthoate, (-)-isomerMeSH
O,O-Dimethyl S-alpha-ethoxycarbonylbenzylphosphorodithioateMeSH
Chemical FormulaC12H17O4PS2
Average Molecular Mass320.360 g/mol
Monoisotopic Mass320.031 g/mol
CAS Registry Number254642
IUPAC Nameethyl 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}-2-phenylacetate
Traditional Nameelsan
SMILESCCOC(=O)C(SP(=S)(OC)OC)C1=CC=CC=C1
InChI IdentifierInChI=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 KeyXAMUDJHXFNRLCY-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0038 g/LALOGPS
logP3.64ALOGPS
logP3.36ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity82.49 m³·mol⁻¹ChemAxon
Polarizability31.17 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1290000000-c5f01f7db279529e5827Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0072-0391000000-b77424b4c59b6ed5cd10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0190000000-0aa79cd06ff7e619a336Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1930000000-fdd231bbaf6703ea27b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00rj-1193000000-61c083c9e8fdb76ae727Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-2191000000-daac06484737039b15daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0900-1390000000-fcd4b4f2c7875041d051Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0256420
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhenthoate
Chemspider ID16492
ChEBI ID34917
PubChem Compound IDNot Available
Kegg Compound IDC14429
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available