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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:30 UTC
Update Date2023-02-21 17:22:21 UTC
HMDB IDHMDB0032562
Secondary Accession Numbers
  • HMDB32562
Metabolite Identification
Common NameDiphenylamine
DescriptionDiphenylamine, also known as anilinobenzene or C6H5-NH-C6H5, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Diphenylamine is found, on average, in the highest concentration within garden onions (Allium cepa). Diphenylamine has also been detected, but not quantified in, several different foods, such as corianders (Coriandrum sativum), red tea, lemons (Citrus limon), teas (Camellia sinensis), and herbal tea. This could make diphenylamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diphenylamine.
Structure
Data?1677000141
Synonyms
Chemical FormulaC12H11N
Average Molecular Weight169.2224
Monoisotopic Molecular Weight169.089149357
IUPAC NameN-phenylaniline
Traditional Namediphenylamine
CAS Registry Number122-39-4
SMILES
N(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
InChI KeyDMBHHRLKUKUOEG-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
  • Aniline or substituted anilines
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point52 - 54 °CNot Available
Boiling Point302.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.053 mg/mL at 20 °CNot Available
LogP3.50Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010494
KNApSAcK IDNot Available
Chemspider ID11003
KEGG Compound IDC11016
BioCyc IDCPD-9937
BiGG IDNot Available
Wikipedia LinkDiphenylamine
METLIN IDNot Available
PubChem Compound11487
PDB IDNot Available
ChEBI ID4640
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References