Temephos (CHEM004406)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:43:58 UTC
Update Date2016-11-09 01:09:20 UTC
Accession NumberCHEM004406
Identification
Common NameTemephos
ClassSmall Molecule
DescriptionAn organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group.
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
AbateChEBI
O,O'-(thiodi-4,1-phenylene) bis(O,O-dimethyl phosphorothioate)ChEBI
O,O'-(thiodi-p-phenylene) O,O,o',o'-tetramethyl bis(phosphorothioate)ChEBI
O,O,O',o'-tetramethyl O,o'-(sulfanediyldi-4,1-phenylene) bis(phosphorothioate)ChEBI
O,O,O',o'-tetramethyl O,o'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)ChEBI
O,O,O',o'-tetramethyl O,o'-thiodi-p-phenylene bis(phosphorothioate)ChEBI
O,O,O',o'-tetramethyl O,o'-thiodi-p-phenylene diphosphorothioateChEBI
Phosphorothioic acid, O,o'-(thiodi-4,1-phenylene) O,O,o',o'-tetramethyl esterChEBI
TemephosKegg
Abic acidGenerator
O,O'-(thiodi-4,1-phenylene) bis(O,O-dimethyl phosphorothioic acid)Generator
O,O'-(thiodi-p-phenylene) O,O,o',o'-tetramethyl bis(phosphorothioic acid)Generator
O,O,O',o'-tetramethyl O,o'-(sulfanediyldi-4,1-phenylene) bis(phosphorothioic acid)Generator
O,O,O',o'-tetramethyl O,o'-(sulphanediyldi-4,1-phenylene) bis(phosphorothioate)Generator
O,O,O',o'-tetramethyl O,o'-(sulphanediyldi-4,1-phenylene) bis(phosphorothioic acid)Generator
O,O,O',o'-tetramethyl O,o'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphoric acid)Generator
O,O,O',o'-tetramethyl O,o'-(sulphanediyldibenzene-4,1-diyl) bis(thiophosphate)Generator
O,O,O',o'-tetramethyl O,o'-(sulphanediyldibenzene-4,1-diyl) bis(thiophosphoric acid)Generator
O,O,O',o'-tetramethyl O,o'-thiodi-p-phenylene bis(phosphorothioic acid)Generator
O,O,O',o'-tetramethyl O,o'-thiodi-p-phenylene diphosphorothioic acidGenerator
Phosphorothioate, O,o'-(thiodi-4,1-phenylene) O,O,o',o'-tetramethyl esterGenerator
[4-(4-Dimethoxyphosphinothioyloxyphenyl)sulphanylphenoxy]-dimethoxy-sulphanylidene-$l^{5}-phosphaneGenerator
DifosMeSH
TemefosMeSH, ChEBI
Chemical FormulaC16H20O6P2S3
Average Molecular Mass466.460 g/mol
Monoisotopic Mass465.990 g/mol
CAS Registry Number3383-96-8
IUPAC NameO-4-[(4-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}phenyl)sulfanyl]phenyl O,O-dimethyl phosphorothioate
Traditional Nameabate
SMILESCOP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1
InChI IdentifierInChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3
InChI KeyWWJZWCUNLNYYAU-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
  • Diarylthioether
  • Phenoxy compound
  • Aryl thioether
  • Thiophosphate triester
  • Thiophenol ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfenyl compound
  • Thioether
  • 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 Solubility0.00014 g/LALOGPS
logP5.47ALOGPS
logP5.54ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity118.36 m³·mol⁻¹ChemAxon
Polarizability43.8 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ke-1494600000-af3037ab0f4c8675caa5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00dl-3954100000-7f419ca88639b07ab15fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-87e47634cffd8f1477e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000900000-1f7e239098864df786cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy0-1031900000-0390b426facc6ee6e5eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-fb9f3c9020f700d72c07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-b7751a14ea97c3dcb319Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1200900000-34b018e596e965d93456Spectrum
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 IDDB12231
HMDB IDHMDB0258801
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTemefos
Chemspider ID5199
ChEBI ID38954
PubChem Compound IDNot Available
Kegg Compound IDC18809
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=27180726
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=27419140