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Showing Compound 2-Aminophenol sulfate (FDB093593)

Record Information
Version1.0
Creation date2019-10-15 19:48:42 UTC
Update date2019-10-15 19:48:42 UTC
Primary IDFDB093593
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Aminophenol sulfate
Description2-aminophenol sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 2-aminophenol sulphate is a moderately basic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(2-Aminophenyl)oxidanesulfonic acidChEBI
2-Aminophenol hydrogen sulfateChEBI
2-Aminophenol sulfateChEBI
2-Aminophenyl sulfateChEBI
O-Aminophenol hydrogen sulfateChEBI
O-Aminophenyl hydrogen sulfateChEBI
Sulfuric acid mono-(2-aminophenyl ester)ChEBI
(2-Aminophenyl)oxidanesulfonateGenerator
(2-Aminophenyl)oxidanesulphonateGenerator
(2-Aminophenyl)oxidanesulphonic acidGenerator
2-Aminophenol hydrogen sulfuric acidGenerator
2-Aminophenol hydrogen sulphateGenerator
2-Aminophenol hydrogen sulphuric acidGenerator
2-Aminophenol sulfuric acidGenerator
2-Aminophenol sulphuric acidGenerator
2-Aminophenyl sulfuric acidGenerator
2-Aminophenyl sulphateGenerator
2-Aminophenyl sulphuric acidGenerator
O-Aminophenol hydrogen sulfuric acidGenerator
O-Aminophenol hydrogen sulphateGenerator
O-Aminophenol hydrogen sulphuric acidGenerator
O-Aminophenyl hydrogen sulfuric acidGenerator
O-Aminophenyl hydrogen sulphateGenerator
O-Aminophenyl hydrogen sulphuric acidGenerator
Sulfate mono-(2-aminophenyl ester)Generator
Sulphate mono-(2-aminophenyl ester)Generator
Sulphuric acid mono-(2-aminophenyl ester)Generator
2-Aminophenyl hydrogen sulfuric acidHMDB
2-Aminophenyl hydrogen sulphateHMDB
2-Aminophenyl hydrogen sulphuric acidHMDB
2-Aminophenol sulphateGenerator
Predicted Properties
PropertyValueSource
Water Solubility5.6 g/LALOGPS
logP-1.3ALOGPS
logP0.14ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)2.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.73 m³·mol⁻¹ChemAxon
Polarizability16.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7NO4S
IUPAC name(2-aminophenyl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)
InChI KeyVSTZVCJQGSLNLL-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=CC=C1OS(O)(=O)=O
Average Molecular Weight189.189
Monoisotopic Molecular Weight189.009578407
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
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Foods

Grains:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Aminophenol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a5i-8900000000-60608ae6c64b837e3e96Spectrum
Predicted GC-MS2-Aminophenol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminophenol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-87ec792bd7ab3a4f29532017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022c-1900000000-c484a760a11ae13736a82017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0imj-9000000000-702528c360b9377629232017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-80e592cce08243c473cc2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-c03a275540c91f10c5402017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9800000000-960f85b1c1cf8ac1cd9a2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-101247bd1628479fb3322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-5c4611fb9ac8308c0ad12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-f388a0eeba38850de1722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b6f9037854025da5e78a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-b6f9037854025da5e78a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000y-9400000000-eefd223f43b7ee44b2622021-09-22View Spectrum
NMRNot Available
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:030673
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