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Record Information
Version1.0
Creation Date2016-05-19 01:30:33 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003957
Identification
Common NameFamphur
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
FamophosChEBI
O-[4-(Dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphateChEBI
Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl esterChEBI
4-Dimethoxyphosphinothioyloxy-N,N-dimethylbenzenesulphonamideGenerator
O-[4-(Dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphoric acidGenerator
O-[4-(Dimethylsulphamoyl)phenyl] O,O-dimethyl thiophosphateGenerator
O-[4-(Dimethylsulphamoyl)phenyl] O,O-dimethyl thiophosphoric acidGenerator
Phosphorothioate, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl esterGenerator
Phosphorothioate, O-(4-((dimethylamino)sulphonyl)phenyl) O,O-dimethyl esterGenerator
Phosphorothioic acid, O-(4-((dimethylamino)sulphonyl)phenyl) O,O-dimethyl esterGenerator
O,O-Dimethyl O-P-(dimethylsulfamoyl)phenylphosphorothioateMeSH
FamphurMeSH
VarbexMeSH
WarbexMeSH
Chemical FormulaC10H16NO5PS2
Average Molecular Mass325.330 g/mol
Monoisotopic Mass325.021 g/mol
CAS Registry Number52-85-7
IUPAC NameO-4-(dimethylsulfamoyl)phenyl O,O-dimethyl phosphorothioate
Traditional Namefamphur
SMILESCOP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)C
InChI IdentifierInChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3
InChI KeyJISACBWYRJHSMG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Phenoxy compound
  • Thiophosphate triester
  • Monocyclic benzene moiety
  • Benzenoid
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Aminosulfonyl compound
  • Sulfonyl
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen 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 Solubility0.229 mg/mLALOGPS
logP2.15ALOGPS
logP1.71ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area65.07 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.82 m3·mol-1ChemAxon
Polarizability29.65 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
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 IDDB11408
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 LinkNot Available
Chemspider ID5650
ChEBI ID38677
PubChem Compound ID5859
Kegg Compound IDC18658
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available