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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-12-19 19:52:52 UTC
Update Date2020-04-22 23:33:44 UTC
HMDB IDHMDB0061387
Secondary Accession Numbers
  • HMDB61387
Metabolite Identification
Common NameTriclosan sulfate
DescriptionTriclosan sulfate is a metabolite of the bacteriostat, Triclosan. Triclosan is metabolized to the glucuronide, and to the sulfate. Triclosan is an antibacterial and antifungal agent. It is a polychloro phenoxy phenol. It is present in soaps, shampoos, deodorants, toothpastes, mouth washes, and cleaning supplies. Triclosan has been shown to be effective in reducing and controlling bacterial contamination on the hands and on treated products. (Wikipedia)
Structure
Data?1563866179
Synonyms
ValueSource
Triclosan sulfuric acidGenerator
Triclosan sulphateGenerator
Triclosan sulphuric acidGenerator
Chemical FormulaC12H7Cl3O5S
Average Molecular Weight369.605
Monoisotopic Molecular Weight367.907977145
IUPAC Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl]oxidanesulfonic acid
Traditional Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
InChI Identifier
InChI=1S/C12H7Cl3O5S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18/h1-6H,(H,16,17,18)
InChI KeyZPFYUMPBKRRSTR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • 1,3-dichlorobenzene
  • Phenol ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Ether
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0092 g/LALOGPS
logP1.96ALOGPS
logP4.51ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-9.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity78.69 m³·mol⁻¹ChemAxon
Polarizability31.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f8i-2396000000-5854eb8085f23c9253f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-9476b6d50ae4bed25cd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-0089000000-a3c80e9ab8f1edbba34bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06si-7940000000-b57b6a89b38decc60d06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-791aa491513da95a0af4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0393000000-518156f86f59dcc04cccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-0900000000-decd667e729941725219Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue Locations
  • Epidermis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
N/A
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67606152
PDB IDNot Available
ChEBI ID89301
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available