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Record Information
Version5.0
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 a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Carbanilide.
Structure
Data?1563862214
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point239 - 240 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.15 mg/mLNot Available
LogP3.00Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.091 g/LALOGPS
logP10(3.1) g/LALOGPS
logP10(3.12) g/LChemAxon
logS10(-3.4) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.57131661259
DarkChem[M-H]-146.38231661259
DeepCCS[M+H]+147.57830932474
DeepCCS[M-H]-145.20530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CarbanilideO=C(NC1=CC=CC=C1)NC1=CC=CC=C12743.6Standard polar33892256
CarbanilideO=C(NC1=CC=CC=C1)NC1=CC=CC=C11937.4Standard non polar33892256
CarbanilideO=C(NC1=CC=CC=C1)NC1=CC=CC=C12248.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbanilide,1TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=CC=CC=C1)C1=CC=CC=C12061.6Semi standard non polar33892256
Carbanilide,1TMS,isomer #1C[Si](C)(C)N(C(=O)NC1=CC=CC=C1)C1=CC=CC=C11944.2Standard non polar33892256
Carbanilide,2TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C11976.6Semi standard non polar33892256
Carbanilide,2TMS,isomer #1C[Si](C)(C)N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)C1=CC=CC=C12011.7Standard non polar33892256
Carbanilide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=CC=C1)C1=CC=CC=C12285.2Semi standard non polar33892256
Carbanilide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)NC1=CC=CC=C1)C1=CC=CC=C12137.6Standard non polar33892256
Carbanilide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12416.9Semi standard non polar33892256
Carbanilide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12397.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Carbanilide EI-B (Non-derivatized)splash10-0006-9000000000-8c505da083f3fc7e29112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbanilide EI-B (Non-derivatized)splash10-0006-9000000000-a0fa514c3fc79d9ab0702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbanilide EI-B (Non-derivatized)splash10-01ox-9040000000-aeb7951e27e369a7e4342017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbanilide EI-B (Non-derivatized)splash10-0006-9000000000-8c505da083f3fc7e29112018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbanilide EI-B (Non-derivatized)splash10-0006-9000000000-a0fa514c3fc79d9ab0702018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Carbanilide EI-B (Non-derivatized)splash10-01ox-9040000000-aeb7951e27e369a7e4342018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbanilide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9210000000-2605b48ba77a432353bb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbanilide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 10V, Positive-QTOFsplash10-03dl-5090000000-1ef75040ddfa6013214a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 20V, Positive-QTOFsplash10-0006-9120000000-190a734b7430c2d2c3752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 40V, Positive-QTOFsplash10-00kf-9000000000-69adf544c6c3abf493502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 10V, Negative-QTOFsplash10-03dl-5390000000-f837ba53508dd5155aaa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 20V, Negative-QTOFsplash10-0006-9330000000-1b96b1755a64ffd89bd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 40V, Negative-QTOFsplash10-0006-9000000000-5c20f4f5f3f10f0af0aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 10V, Positive-QTOFsplash10-03di-3090000000-b610f838b298ab4406492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 20V, Positive-QTOFsplash10-0006-9100000000-3373cd655cfc7e9f48282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 40V, Positive-QTOFsplash10-0006-9100000000-fa0e18d8e885676a1d2d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 10V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 20V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbanilide 40V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-24Wishart LabView Spectrum
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 IDC00054091
Chemspider ID7314
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3-Diphenylurea
METLIN IDNot Available
PubChem Compound7595
PDB IDBSU
ChEBI ID41320
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1227171
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.. .