Showing metabocard for 2-Aminophenol (BMDB0109695)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:41:21 UTC
Update Date2020-05-07 14:45:38 UTC
BMDB IDBMDB0109695
Secondary Accession NumbersNone
Metabolite Identification
Common 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. The aminophenol which has the single amino substituent located ortho to the phenolic -OH group.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC6H7NO
Average Molecular Weight109.1259
Monoisotopic Molecular Weight109.052763851
IUPAC Name2-aminophenol
Traditional Name2-aminophenol
CAS Registry NumberNot Available
SMILES
NC1=CC=CC=C1O
InChI Identifier
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
InChI KeyCDAWCLOXVUBKRW-UHFFFAOYSA-N
Chemical Taxonomy
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
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0240309
DrugBank IDDB01726
Phenol Explorer Compound IDNot Available
FooDB IDFDB093591
KNApSAcK IDC00007533
Chemspider IDNot Available
KEGG Compound IDC01987
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Aminophenol
METLIN IDNot Available
PubChem Compound5801
PDB IDNot Available
ChEBI ID18112
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available