Record Information
Version1.0
Creation date2019-10-16 14:39:46 UTC
Update date2019-10-16 14:39:46 UTC
Primary IDFDB093751
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePyrogallol 2-sulfate
Description(2,6-dihydroxyphenyl)oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group (2,6-dihydroxyphenyl)oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(2,6-Dihydroxyphenyl)oxidanesulfonateGenerator
(2,6-Dihydroxyphenyl)oxidanesulphonateGenerator
(2,6-Dihydroxyphenyl)oxidanesulphonic acidGenerator
Pyrogallol-2-O-sulfateGenerator
Pyrogallol-2-O-sulfuric acidGenerator
Pyrogallol-2-O-sulphuric acidGenerator
Sinapate 4-O-sulfateGenerator
Sinapate 4-O-sulphateGenerator
Sinapic acid 4-O-sulfuric acidGenerator
Sinapic acid 4-O-sulphuric acidGenerator
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulfateHMDB
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulphateHMDB
(e)-3,5-Dimethoxy-4-hydroxycinnamic acid sulfateHMDB
(e)-3,5-Dimethoxy-4-hydroxycinnamic acid sulphateHMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid sulfateHMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid sulphateHMDB
(e)-Sinapic acid sulfateHMDB
(e)-Sinapic acid sulphateHMDB
3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid sulfateHMDB
3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid sulphateHMDB
3,5-Dimethoxy-4-hydroxycinnamic acid sulfateHMDB
3,5-Dimethoxy-4-hydroxycinnamic acid sulphateHMDB
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulfateHMDB
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid sulphateHMDB
4-Hydroxy-3,5-dimethoxycinnamic acid sulfateHMDB
4-Hydroxy-3,5-dimethoxycinnamic acid sulphateHMDB
e-Sinapinic acid sulfateHMDB
e-Sinapinic acid sulphateHMDB
Sinapic acid sulfateHMDB
Sinapic acid sulphateHMDB
Sinapic acid-4'-O-sulfateHMDB
Sinapic acid-4'-O-sulphateHMDB
Sinapic acid-4-O-sulfateHMDB
Sinapic acid-4-O-sulphateHMDB
Sinapic acid-4’-O-sulfateHMDB
Sinapic acid-4’-O-sulphateHMDB
Sinapinic acid sulfateHMDB
Sinapinic acid sulphateHMDB
Synapitic acid sulfateHMDB
Synapitic acid sulphateHMDB
trans-4-Hydroxy-3,5-dimethoxycinnamic acid sulfateHMDB
trans-4-Hydroxy-3,5-dimethoxycinnamic acid sulphateHMDB
trans-Sinapic acid sulfateHMDB
trans-Sinapic acid sulphateHMDB
trans-Sinapinic acid sulfateHMDB
trans-Sinapinic acid sulphateHMDB
Predicted Properties
PropertyValueSource
Water Solubility9.48 g/LALOGPS
logP-0.66ALOGPS
logP1.89ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.99 m³·mol⁻¹ChemAxon
Polarizability16.69 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H6O6S
IUPAC name(2,6-dihydroxyphenyl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
InChI KeyXADBYTWTQXSBAF-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC(O)=C1OS(O)(=O)=O
Average Molecular Weight206.173
Monoisotopic Molecular Weight205.988508614
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
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic salt
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products
  • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    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, Positivesplash10-004i-3920000000-a764be1d3bf58c28ef19View in MoNA
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9482000000-3e0056791f8a449b3831View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-6b9abc3acafc2cc1567eView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2950000000-b9b8764241cd205c88baView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-55ef5e33c80653410558View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-502b92d0ba36944d38c1View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2930000000-66c7fbaafd3d853892d9View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9800000000-4d891fb9a96d8f7c484bView 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
    Food Biomarker OntologyFOBI:030436
    VMH 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