Record Information
Version1.0
Creation date2016-01-06 20:57:25 UTC
Update date2018-01-25 19:56:15 UTC
Primary IDFDB031315
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCatechol 1-O-sulphate
DescriptionPyrocatechol sulfate, also known as 1,2-benzenediol mono(hydrogen sulfate) or (2-hydroxyphenyl) hydrogen sulfate, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrocatechol sulfate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Pyrocatechol sulfate can be found primarily in blood.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(2-Hydroxyphenyl)oxidanesulfonic acidChEBI
1,2-Benzenediol mono(hydrogen sulfate)ChEBI
1,2-Benzenediol mono(hydrogen sulphate)ChEBI
Catechol monosulfateChEBI
Catechol sulfateChEBI
Pyrocatechol hydrogen sulfateChEBI
Pyrocatechol monosulfateChEBI
(2-Hydroxyphenyl)oxidanesulfonateGenerator
(2-Hydroxyphenyl)oxidanesulphonateGenerator
(2-Hydroxyphenyl)oxidanesulphonic acidGenerator
1,2-Benzenediol mono(hydrogen sulfuric acid)Generator
1,2-Benzenediol mono(hydrogen sulphuric acid)Generator
Catechol monosulfuric acidGenerator
Catechol monosulphateGenerator
Catechol monosulphuric acidGenerator
Catechol sulfuric acidGenerator
Catechol sulphateGenerator
Catechol sulphuric acidGenerator
Pyrocatechol hydrogen sulfuric acidGenerator
Pyrocatechol hydrogen sulphateGenerator
Pyrocatechol hydrogen sulphuric acidGenerator
Pyrocatechol monosulfuric acidGenerator
Pyrocatechol monosulphateGenerator
Pyrocatechol monosulphuric acidGenerator
Pyrocatechol sulfuric acidGenerator
Pyrocatechol sulphateGenerator
Pyrocatechol sulphuric acidGenerator
Catechol 1-O-sulfateHMDB
Catechol 1-O-sulfuric acidHMDB
Catechol 1-O-sulphuric acidHMDB
Pyrocatechol sulfateHMDB
2-Aminophenol sulfateHMDB
Predicted Properties
PropertyValueSource
Water Solubility6.23 g/LALOGPS
logP-0.81ALOGPS
logP1.54ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.01 m³·mol⁻¹ChemAxon
Polarizability15.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H6O5S
IUPAC name(2-hydroxyphenyl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChI KeyMZPWKJZDOCIALD-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC=C1OS(O)(=O)=O
Average Molecular Weight190.174
Monoisotopic Molecular Weight189.993593992
Classification
Description belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-3900000000-e6f53d18ac22c7f5bfe9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-6910000000-80237dcbd0d19fe9a392View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e1185fdf71a2405723c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-1900000000-f40e0d29b8b6a74dd3f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-dc63c933049bc6dd6775View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-1f7ed2ebb353e20269a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-d6dda28db9ba8ee670d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-36d37bd38c5d133fdcbcView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference