Fensulfothion (CHEM004163)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:36:18 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004163
Identification
Common NameFensulfothion
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DasanitChEBI
O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioateChEBI
O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioateChEBI
O,O-Diethyl O-[4-(methylsulfinyl)phenyl] thiophosphateChEBI
O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphateChEBI
Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) esterChEBI
O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioic acidGenerator
O,O-Diethyl O-(p-(methylsulphinyl)phenyl) phosphorothioateGenerator
O,O-Diethyl O-(p-(methylsulphinyl)phenyl) phosphorothioic acidGenerator
O,O-Diethyl O-4-methylsulfinylphenyl phosphorothioateGenerator
O,O-Diethyl O-4-methylsulfinylphenyl phosphorothioic acidGenerator
O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioic acidGenerator
O,O-Diethyl O-[4-(methylsulfinyl)phenyl] thiophosphoric acidGenerator
O,O-Diethyl O-[4-(methylsulphinyl)phenyl] thiophosphateGenerator
O,O-Diethyl O-[4-(methylsulphinyl)phenyl] thiophosphoric acidGenerator
O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphoric acidGenerator
O,O-Diethyl O-p-(methylsulphinyl)phenyl thiophosphateGenerator
O,O-Diethyl O-p-(methylsulphinyl)phenyl thiophosphoric acidGenerator
Phosphorothioate, O,O-diethyl O-(4-(methylsulfinyl)phenyl) esterGenerator
Phosphorothioate, O,O-diethyl O-(4-(methylsulphinyl)phenyl) esterGenerator
Phosphorothioic acid, O,O-diethyl O-(4-(methylsulphinyl)phenyl) esterGenerator
FensulphothionGenerator
Diethoxy-(4-methylsulphinylphenoxy)-sulphanylidene-$l^{5}-phosphaneGenerator
DansitMeSH
FensulfothionMeSH
Chemical FormulaC11H17O4PS2
Average Molecular Mass308.350 g/mol
Monoisotopic Mass308.031 g/mol
CAS Registry Number115-90-2
IUPAC NameO,O-diethyl O-4-methanesulfinylphenyl phosphorothioate
Traditional Namefensulfothion
SMILESCCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)=O
InChI IdentifierInChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
InChI KeyXDNBJTQLKCIJBV-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentPhenyl thiophosphates
Alternative Parents
Substituents
  • Phenyl thiophosphate
  • Phenyl sulfoxide
  • Phenoxy compound
  • Thiophosphate triester
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfoxide
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • 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 Solubility0.54 g/LALOGPS
logP2.35ALOGPS
logP2.11ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.38ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity79.73 m³·mol⁻¹ChemAxon
Polarizability30.47 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, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-1197000000-9c35fc5670964a25ed8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zgi-1390000000-fe98f3a3118cbb9136a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tu-4940000000-db4f5fda7cf13969392eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvi-2294000000-4b8fce8ca0add7c0bdd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h00-1290000000-18208837a7c89e7b22b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-3690000000-bac4ee6bcde4df2da26bSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFensulfothion
Chemspider IDNot Available
ChEBI ID34760
PubChem Compound ID8292
Kegg Compound IDC14510
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available