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Showing metabocard for Carbanilide (HMDB0032066)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:33 UTC
Update Date2019-07-23 06:10:14 UTC
HMDB IDHMDB0032066
Secondary Accession Numbers
  • HMDB32066
Metabolite Identification
Common NameCarbanilide
DescriptionCarbanilide, also known as diphenylurea or diphenylcarbamide, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Carbanilide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Carbanilide has been detected, but not quantified in, fruits. This could make carbanilide a potential biomarker for the consumption of these foods.
Structure
Data?1563862214
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-DiphenylcarbamideChEBI
DiphenylcarbamideChEBI
DiphenylureaChEBI
N,N'-diphenylureaChEBI
N-Phenyl-n'-phenylureaChEBI
S-DiphenylureaChEBI
Sym-diphenylureaChEBI
1, 3-DiphenylureaHMDB
1,3-Diphenyl-ureaHMDB
1,3-DiphenylureaHMDB
AcarditeHMDB
Acardite IHMDB
BSUHMDB
CentraliteHMDB
KarbanilidHMDB
N,N'-difenylmocovinaHMDB
N,N'-diphenyl-ureaHMDB
N,N-DiphenylureaHMDB
Urea-based compound, 7HMDB
Zeonet uHMDB
CarbanilideChEBI
Chemical FormulaC13H12N2O
Average Molecular Weight212.2472
Monoisotopic Molecular Weight212.094963016
IUPAC Name1,3-diphenylurea
Traditional Name1,3-diphenylurea
CAS Registry Number102-07-8
SMILES
O=C(NC1=CC=CC=C1)NC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChI KeyGWEHVDNNLFDJLR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Isourea
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point239 - 240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.15 mg/mLNot Available
LogP3.00Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.091 g/LALOGPS
logP3.1ALOGPS
logP3.12ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.05 m³·mol⁻¹ChemAxon
Polarizability21.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8c505da083f3fc7e2911Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a0fa514c3fc79d9ab070Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9040000000-aeb7951e27e369a7e434Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8c505da083f3fc7e2911Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-a0fa514c3fc79d9ab070Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ox-9040000000-aeb7951e27e369a7e434Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9210000000-2605b48ba77a432353bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-5090000000-1ef75040ddfa6013214aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9120000000-190a734b7430c2d2c375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-69adf544c6c3abf49350Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-5390000000-f837ba53508dd5155aaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9330000000-1b96b1755a64ffd89bd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5c20f4f5f3f10f0af0aaSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB07496
Phenol Explorer Compound IDNot Available
FooDB IDFDB008775
KNApSAcK IDNot Available
Chemspider ID7314
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7595
PDB IDBSU
ChEBI ID41320
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .