O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic ac (CHEM004537)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:49:29 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004537
Identification
Common NameO-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic ac
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MercaprofosChEBI
MercaprophosChEBI
MerpafosChEBI
O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl esterChEBI
O-Ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphateChEBI
SulprophosChEBI
O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioate S-propyl esterGenerator
O-Ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphoric acidGenerator
O-Ethyl O-[4-(methylsulphanyl)phenyl] S-propyl dithiophosphateGenerator
O-Ethyl O-[4-(methylsulphanyl)phenyl] S-propyl dithiophosphoric acidGenerator
Ethoxy-(4-methylsulphanylphenoxy)-propylsulphanyl-sulphanylidene-$l^{5}-phosphaneGenerator
O-Ethyl O-(4-(methylthio)phenyl) S-propylphosphorodithioateMeSH
BAY NTN 9306MeSH
SulprofosMeSH
BolstarMeSH
Chemical FormulaC12H19O2PS3
Average Molecular Mass322.440 g/mol
Monoisotopic Mass322.028 g/mol
CAS Registry Number35400-43-2
IUPAC NameO-ethyl O-4-(methylsulfanyl)phenyl (propylsulfanyl)phosphonothioate
Traditional Namesulprofos
SMILESCCCSP(=S)(OCC)OC1=CC=C(SC)C=C1
InChI IdentifierInChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChI KeyJXHJNEJVUNHLKO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxy compounds
Direct ParentPhenoxy compounds
Alternative Parents
Substituents
  • Phenoxy compound
  • Aryl thioether
  • Thiophenol ether
  • Alkylarylthioether
  • Dithiophosphate o-ester
  • Dithiophosphate s-ester
  • Organic dithiophosphate
  • Sulfenyl compound
  • Thioether
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • 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 Solubility0.00046 g/LALOGPS
logP5.25ALOGPS
logP5.02ChemAxon
logS-5.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity89.15 m³·mol⁻¹ChemAxon
Polarizability33.8 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6391000000-b5d110def8d3dcf87847Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9031000000-012fb68a1d8564203010Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9140000000-e411f5066864779c9e1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-18dd66721f0232ee9e93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0092-3391000000-ca44facb495d80a68f61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004m-6290000000-d0a4234e5c1b9d6880d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9540000000-68b1d82922776355f15dSpectrum
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 IDHMDB0258619
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID34067
ChEBI ID38949
PubChem Compound IDNot Available
Kegg Compound IDC19016
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available