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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-07-22 15:50:11 UTC
Update Date2023-02-21 17:30:20 UTC
HMDB IDHMDB0061116
Secondary Accession Numbers
  • HMDB61116
Metabolite Identification
Common Name2-aminophenol sulphate
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).
Structure
Data?1677000619
Synonyms
ValueSource
(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
Chemical FormulaC6H7NO4S
Average Molecular Weight189.189
Monoisotopic Molecular Weight189.009578407
IUPAC Name(2-aminophenyl)oxidanesulfonic acid
Traditional Name(2-aminophenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=CC=C1OS(O)(=O)=O
InChI Identifier
InChI=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
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
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.28831661259
DarkChem[M-H]-135.92731661259
DeepCCS[M+H]+132.48130932474
DeepCCS[M-H]-128.65230932474
DeepCCS[M-2H]-165.91730932474
DeepCCS[M+Na]+141.45730932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+145.032859911
AllCCS[M+Na]+146.132859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-aminophenol sulphateNC1=CC=CC=C1OS(O)(=O)=O3121.8Standard polar33892256
2-aminophenol sulphateNC1=CC=CC=C1OS(O)(=O)=O1712.0Standard non polar33892256
2-aminophenol sulphateNC1=CC=CC=C1OS(O)(=O)=O1737.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-aminophenol sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N1748.2Semi standard non polar33892256
2-aminophenol sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N1745.0Standard non polar33892256
2-aminophenol sulphate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N2964.3Standard polar33892256
2-aminophenol sulphate,1TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O1852.6Semi standard non polar33892256
2-aminophenol sulphate,1TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O1798.9Standard non polar33892256
2-aminophenol sulphate,1TMS,isomer #2C[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O2693.4Standard polar33892256
2-aminophenol sulphate,2TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1852.6Semi standard non polar33892256
2-aminophenol sulphate,2TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1905.5Standard non polar33892256
2-aminophenol sulphate,2TMS,isomer #1C[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2432.9Standard polar33892256
2-aminophenol sulphate,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C1882.8Semi standard non polar33892256
2-aminophenol sulphate,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C1968.9Standard non polar33892256
2-aminophenol sulphate,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C2503.2Standard polar33892256
2-aminophenol sulphate,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1870.8Semi standard non polar33892256
2-aminophenol sulphate,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2067.6Standard non polar33892256
2-aminophenol sulphate,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C2316.4Standard polar33892256
2-aminophenol sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N2018.0Semi standard non polar33892256
2-aminophenol sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N1999.5Standard non polar33892256
2-aminophenol sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N2995.4Standard polar33892256
2-aminophenol sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O2087.6Semi standard non polar33892256
2-aminophenol sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O2032.8Standard non polar33892256
2-aminophenol sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O2790.4Standard polar33892256
2-aminophenol sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2293.2Semi standard non polar33892256
2-aminophenol sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2416.6Standard non polar33892256
2-aminophenol sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2600.4Standard polar33892256
2-aminophenol sulphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2338.2Semi standard non polar33892256
2-aminophenol sulphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2431.4Standard non polar33892256
2-aminophenol sulphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1OS(=O)(=O)O)[Si](C)(C)C(C)(C)C2617.4Standard polar33892256
2-aminophenol sulphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2513.2Semi standard non polar33892256
2-aminophenol sulphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2803.8Standard non polar33892256
2-aminophenol sulphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2555.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-aminophenol sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5i-8900000000-60608ae6c64b837e3e962017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-aminophenol sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-aminophenol sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 10V, Positive-QTOFsplash10-0006-0900000000-87ec792bd7ab3a4f29532017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 20V, Positive-QTOFsplash10-022c-1900000000-c484a760a11ae13736a82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 40V, Positive-QTOFsplash10-0imj-9000000000-702528c360b9377629232017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 10V, Negative-QTOFsplash10-000i-0900000000-80e592cce08243c473cc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 20V, Negative-QTOFsplash10-0a4i-1900000000-c03a275540c91f10c5402017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 40V, Negative-QTOFsplash10-0a59-9800000000-960f85b1c1cf8ac1cd9a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 10V, Positive-QTOFsplash10-01ox-0900000000-101247bd1628479fb3322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 20V, Positive-QTOFsplash10-03di-2900000000-5c4611fb9ac8308c0ad12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 40V, Positive-QTOFsplash10-0fr6-9000000000-f388a0eeba38850de1722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 10V, Negative-QTOFsplash10-000i-0900000000-b6f9037854025da5e78a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 20V, Negative-QTOFsplash10-000i-0900000000-b6f9037854025da5e78a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-aminophenol sulphate 40V, Negative-QTOFsplash10-000y-9400000000-eefd223f43b7ee44b2622021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093593
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181670
PDB IDNot Available
ChEBI ID133186
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bondia-Pons I, Barri T, Hanhineva K, Juntunen K, Dragsted LO, Mykkanen H, Poutanen K: UPLC-QTOF/MS metabolic profiling unveils urinary changes in humans after a whole grain rye versus refined wheat bread intervention. Mol Nutr Food Res. 2013 Mar;57(3):412-22. doi: 10.1002/mnfr.201200571. Epub 2013 Jan 10. [PubMed:23307617 ]