Record Information
Version1.0
Creation date2011-09-21 00:14:26 UTC
Update date2019-11-26 03:21:03 UTC
Primary IDFDB022462
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 4-Aminophenol has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make 4-aminophenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Aminophenol.
CAS Number123-30-8
Structure
Thumb
Synonyms
SynonymSource
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
1-Amino-4-hydroxybenzenehmdb
4-Amino-1-hydroxybenzenehmdb
p-Hydroxyphenylaminehmdb
Predicted Properties
PropertyValueSource
Water Solubility121 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7NO
IUPAC name4-aminophenol
InChI IdentifierInChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
InChI KeyPLIKAWJENQZMHA-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=C(O)C=C1
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
  • 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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
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-9700000000-00bffb48fd955696bccc2014-09-20View Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-9c5bfea7a6ff3c845001Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0pe9-9300000000-8ff47e2157f6fbfe6754Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0f79-1890000000-c8247060f46131c693d1Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-03di-1927000000-b873199d9ac85605a4dfSpectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0a4i-6900000000-9c5bfea7a6ff3c845001Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0pe9-9300000000-8ff47e2157f6fbfe6754Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-0f79-1890000000-c8247060f46131c693d1Spectrum
GC-MS4-Aminophenol, non-derivatized, GC-MS Spectrumsplash10-03di-1927000000-b873199d9ac85605a4dfSpectrum
Predicted GC-MS4-Aminophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5900000000-e64da39e73e3c0ea696cSpectrum
Predicted GC-MS4-Aminophenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-060r-6900000000-2c6cd652b49e26ce3fceSpectrum
Predicted GC-MS4-Aminophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Aminophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-3900000000-906f96b14dfdad2310de2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014i-9000000000-d56be0077647bc66e9622012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9000000000-937794addf5b73c988e92012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-2900000000-1d20b6ad92e8fe4dcb552017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-2900000000-5950ca2352822bea4a012021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-02tc-9300000000-3524fecaa931f284564b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-da3b2114d9298a0363e72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-b43943b1e137b2912b0f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-9000000000-8ca8655366b90d8f42df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-28f35dbe83fee57d4a702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-6aa4cd1a9d2a859fa70b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-9300000000-177dcaf10b9e95cb409c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c89e2460dc3caf4abe052021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-b0a8e0715ece78a9716d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9000000000-aed714f11873786e9c3a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-875d8abd6f6773a406342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-875d8abd6f6773a406342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9200000000-17afc5bcee8bb56bc9e82021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID392
ChEMBL IDCHEMBL1142
KEGG Compound IDC02372
Pubchem Compound ID403
Pubchem Substance IDNot Available
ChEBI ID17602
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01169
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID4NL
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAminophenol
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference