2-Methyl-pyrogallol-1-O-sulphate (CHEM042488)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:04:21 UTC
Update Date2016-11-09 01:22:41 UTC
Accession NumberCHEM042488
Identification
Common Name2-Methyl-pyrogallol-1-O-sulphate
ClassSmall Molecule
DescriptionAn aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methoxyresorcinol monosulfateChEBI
2-Methylpyrogallol 1-O-sulfateChEBI
2-Methylpyrogallol 1-sulfateChEBI
2-Methylpyrogallol monosulfateChEBI
2-Methylpyrogallol sulfateChEBI
2-Methoxyresorcinol monosulfuric acidGenerator
2-Methoxyresorcinol monosulphateGenerator
2-Methoxyresorcinol monosulphuric acidGenerator
2-Methylpyrogallol 1-O-sulfuric acidGenerator
2-Methylpyrogallol 1-O-sulphateGenerator
2-Methylpyrogallol 1-O-sulphuric acidGenerator
2-Methylpyrogallol 1-sulfuric acidGenerator
2-Methylpyrogallol 1-sulphateGenerator
2-Methylpyrogallol 1-sulphuric acidGenerator
2-Methylpyrogallol monosulfuric acidGenerator
2-Methylpyrogallol monosulphateGenerator
2-Methylpyrogallol monosulphuric acidGenerator
2-Methylpyrogallol sulfuric acidGenerator
2-Methylpyrogallol sulphateGenerator
2-Methylpyrogallol sulphuric acidGenerator
Methylpyrogallol sulfuric acid 3Generator
Methylpyrogallol sulphate 3Generator
Methylpyrogallol sulphuric acid 3Generator
2-Methyl-pyrogallol-1-O-sulfateHMDB
2-Methyl-pyrogallol-1-O-sulfuric acidHMDB
2-Methyl-pyrogallol-1-O-sulphuric acidHMDB
Chemical FormulaC7H8O6S
Average Molecular Mass220.200 g/mol
Monoisotopic Mass220.004 g/mol
CAS Registry NumberNot Available
IUPAC Name(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid
Traditional Name(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid
SMILESCOC1=C(OS(O)(=O)=O)C=CC=C1O
InChI IdentifierInChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyARLAWMCEVZUXEY-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility4.83 g/LALOGPS
logP-0.67ALOGPS
logP0.73ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-6376cab9627754003c6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-2970000000-382b2059116434d92336Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nu-9100000000-7473b2e637c8df14fdafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-adcee8e5ec28a1215fd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ri-2940000000-2b3895cfceba5e8d0a84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-7900000000-7639424d4332ca359e06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-1f461dd14050b497de35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9010000000-85e4b513f99add6bf6ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-923f67d013a0548e3d36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-d910cc1c5e8c0bc680d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-0900000000-070ac6a25fbd55ee05b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9500000000-731826d6ac54d5ebadd9Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDNot Available
HMDB IDHMDB0240694
FooDB IDFDB031319
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID58170417
ChEBI ID133548
PubChem Compound ID122164840
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=7214714