Record Information
Version1.0
Creation date2019-10-15 19:48:36 UTC
Update date2019-10-15 19:48:36 UTC
Primary IDFDB093591
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Aminophenol
Description2-Aminophenol, also known as 2-aminobenzenol or 2-hydroxyaniline, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 2-Aminophenol is a strong basic compound (based on its pKa). 2-Aminophenol exists in all living organisms, ranging from bacteria to humans. 2-Aminophenol is a potentially toxic compound.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-AminobenzenolChEBI
2-HydroxyanilineChEBI
O-AminophenolChEBI
O-HydroxyanilineChEBI
ortho-AminophenolMeSH
2-Aminophenol, ion (1+)MeSH
2-Aminophenol, hydrochlorideMeSH
2-Aminophenol, monopotassium saltMeSH
2-Aminophenol, monosodium saltMeSH
Predicted Properties
PropertyValueSource
Water Solubility116 g/LALOGPS
logP0.35ALOGPS
logP0.84ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)10.35ChemAxon
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.74 m³·mol⁻¹ChemAxon
Polarizability11.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7NO
IUPAC name2-aminophenol
InChI IdentifierInChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
InChI KeyCDAWCLOXVUBKRW-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=CC=C1O
Average Molecular Weight109.1259
Monoisotopic Molecular Weight109.052763851
Classification
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • O-aminophenol
  • Aniline or substituted anilines
  • Aminophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-7900000000-518eb832be87964ec0c6Spectrum
GC-MS2-Aminophenol, 2 TMS, GC-MS Spectrumsplash10-0udi-2940000000-25ee431a814318b5cd43Spectrum
GC-MS2-Aminophenol, 3 TMS, GC-MS Spectrumsplash10-00di-1391000000-c7b790c4abd26562c515Spectrum
GC-MS2-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0a59-9500000000-64a0083db1618cc2d030Spectrum
GC-MS2-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0udi-0930000000-dca6cf7ac4a910fdb060Spectrum
GC-MS2-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-00di-0491000000-cee860404b79a1d6aa74Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , negativesplash10-0a4i-0900000000-a46bd7617baf2869204eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03fr-9700000000-bb6fb8e53538176fc3a7Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03dl-9600000000-a6223641aa5dc0380c02Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014l-9000000000-9a3dae6cbb045cbf75c3Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-9000000000-9bb70b310c6146ff4a8aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-db35f1e1ead0bce0cceaSpectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-2900000000-58d470a79c69d9474181Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-3900000000-b3cb0ba9cdf9ed8d746dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-e58857d4114340490af9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7900000000-6a7bea3115d2f232655fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-9088e18b362fd9670013Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-37cb1b0b0fd858785030Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2900000000-40c5580a05dd72323647Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-5a42eb6db939ab0337f7Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
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:030671
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