Showing metabocard for 4-Aminophenol (BMDB0001169)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:41:57 UTC
Update Date2020-05-11 20:53:16 UTC
BMDB IDBMDB0001169
Secondary Accession Numbers
  • BMDB01169
Metabolite Identification
Common Name4-Aminophenol
Description4-Aminophenol, also known as 4-aminobenzenol or 4-hydroxyaniline, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on 4-Aminophenol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-AminobenzenolChEBI
4-HydroxyanilineChEBI
p-AminophenolChEBI
p-HydroxyanilineChEBI
4-Aminophenol conjugate monoacidMeSH
4-Aminophenol hydrochlorideMeSH
4-Aminophenol monopotassium saltMeSH
4-Aminophenol monosodium saltMeSH
4-Aminophenol sulfateMeSH
4-Aminophenol sulfate (2:1)MeSH
4-Aminophenol, 18O-labeledMeSH
4-Aminophenol, 3H-labeledMeSH
4-Aminophenol, ion(1+)MeSH
p-Aminophenol phosphateMeSH
Para-aminophenolMeSH
1-amino-4-HydroxybenzeneHMDB
4-amino-1-HydroxybenzeneHMDB
ActivolHMDB
AminophenolHMDB
EnergolHMDB
Fouramine PHMDB
P-HydroxyphenylamineHMDB
ParamidophenolHMDB
ParanolHMDB
4-AminophenolKEGG
Chemical FormulaC6H7NO
Average Molecular Weight109.1259
Monoisotopic Molecular Weight109.052763851
IUPAC Name4-aminophenol
Traditional Nameaminophenol
CAS Registry Number123-30-8
SMILES
NC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
InChI KeyPLIKAWJENQZMHA-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
  • P-aminophenol
  • Aniline or substituted anilines
  • Aminophenol
  • 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
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point187.5 °CNot Available
Water Solubility16.0 mg/mLNot Available
LogP0.04HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP0.47ALOGPS
logP0.84ChemAxon
logS0.04ALOGPS
pKa (Strongest Acidic)10.4ChemAxon
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.74 m³·mol⁻¹ChemAxon
Polarizability11.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-9c5bfea7a6ff3c845001View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pe9-9300000000-8ff47e2157f6fbfe6754View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f79-1890000000-c8247060f46131c693d1View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-03di-1927000000-b873199d9ac85605a4dfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-9c5bfea7a6ff3c845001View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pe9-9300000000-8ff47e2157f6fbfe6754View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f79-1890000000-c8247060f46131c693d1View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-03di-1927000000-b873199d9ac85605a4dfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-e64da39e73e3c0ea696cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-060r-6900000000-2c6cd652b49e26ce3fceView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-3900000000-906f96b14dfdad2310deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014i-9000000000-d56be0077647bc66e962View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9000000000-937794addf5b73c988e9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-2900000000-1d20b6ad92e8fe4dcb55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-2900000000-5950ca2352822bea4a01View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-02tc-9300000000-3524fecaa931f284564bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-da3b2114d9298a0363e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-b43943b1e137b2912b0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-9000000000-8ca8655366b90d8f42dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-28f35dbe83fee57d4a70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-6aa4cd1a9d2a859fa70bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-9300000000-177dcaf10b9e95cb409cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c89e2460dc3caf4abe05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-b0a8e0715ece78a9716dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9000000000-aed714f11873786e9c3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-875d8abd6f6773a40634View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-875d8abd6f6773a40634View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9200000000-17afc5bcee8bb56bc9e8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-9700000000-00bffb48fd955696bcccView in MoNA
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)Not AvailableView in JSpectraViewer
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Epidermis
  • Milk
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
EpidermisExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
SpleenExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001169
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022462
KNApSAcK IDNot Available
Chemspider ID392
KEGG Compound IDC02372
BioCyc IDCPD-259
BiGG IDNot Available
Wikipedia Link4-Aminophenol
METLIN ID6051
PubChem Compound403
PDB IDNot Available
ChEBI ID17602
References
Synthesis ReferenceZhu, Jianliang; Yang, Ying; Xu, Jinlai; Gu, Zhiqiang; Zhang, Xiaowei; Zheng, Zhigang; Li, Jianlin; Hao, Xiangyang. Method for preparation of p-aminophenol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]