Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2018-01-23 19:20:53 UTC
Primary IDFDB012174
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUrea
DescriptionFormulation aid. Cattle feed supplement. Urea is found in many foods, some of which are globe artichoke, hickory nut, hard wheat, and cherry tomato.
CAS Number57-13-6
Structure
Thumb
Synonyms
SynonymSource
1728ChEBI
CarbamideChEBI
CarbonyldiamideChEBI
e927bChEBI
H2NC(O)NH2ChEBI
HarnstoffChEBI
KarbamidChEBI
urChEBI
UreeChEBI
PastaronKegg
AlphadrateHMDB
ARFHMDB
b-I-KHMDB
beta-I-KHMDB
BromisovalumHMDB
Bubber shetHMDB
CalmuridHMDB
Calmurid HCHMDB
CarbadermHMDB
Carbamide resinHMDB
Carbonyl diamideHMDB
Carbonyl diamineHMDB
CarbonyldiamineHMDB
CarmolHMDB
HelicosolHMDB
HyanitHMDB
IsoureaHMDB
KeratinaminHMDB
Keratinamin kowaHMDB
MocovinaHMDB
OnychomalHMDB
PanafilHMDB
UREHMDB
UreaphilHMDB
UreophilHMDB
BasodexanHMDB
Aqua carebiospider
Aqua care HPbiospider
Aquacarebiospider
Aquacare HPbiospider
B-I-kbiospider
Benural 70biospider
Beta-I-kbiospider
Breathtek ubt for h-pyloribiospider
Carbamimic acidbiospider
Carbamimidic acidbiospider
Carbonamidimidic acidbiospider
Carmol HCbiospider
Cerovelbiospider
Elaqua XXbiospider
Isoharnstoffbiospider
Pastaron (TN)biospider
Pseudoureabiospider
Rubinol ST 010biospider
Supercel 3000biospider
Superprillbiospider
U-cortbiospider
Ultra midebiospider
Ureacin-20biospider
Urepealbiospider
Urepearlbiospider
Ureumbiospider
Urevertbiospider
Varioform IIbiospider
Predicted Properties
PropertyValueSource
Water Solubility412 g/LALOGPS
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.84ALOGPS
pKa (Strongest Acidic)15.73ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.14 m³·mol⁻¹ChemAxon
Polarizability5.1 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCH4N2O
IUPAC nameurea
InChI IdentifierInChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
InChI KeyXSQUKJJJFZCRTK-UHFFFAOYSA-N
Isomeric SMILESNC(N)=O
Average Molecular Weight60.0553
Monoisotopic Molecular Weight60.03236276
Classification
Description belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 20.00%; H 6.71%; N 46.65%; O 26.64%DFC
Melting PointMp 133-135°DFC
Boiling PointNot Available
Experimental Water Solubility545 mg/mL at 25 oCYALKOWSKY,SH (1989)
Experimental logP-2.11HANSCH,C ET AL. (1995)
Experimental pKapKa 0.1 (21°)DFC
Isoelectric pointNot Available
Charge0
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-0900000000-234545ed5860ba077237View in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0079-3900000000-0ef80e5f5cd9dd6bd213View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02tc-9000000000-d69da17ffbb84fb6bdcaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0900000000-234545ed5860ba077237View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0079-3900000000-0ef80e5f5cd9dd6bd213View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1900000000-d805e3019d86aaf9fec0View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-400d59bf59b857bd7c06View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8f09c5d6f5e002dfa52eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-3d983e9f9115869f55c8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-9404d66c59d266164c23View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-03di-9000000000-828ab6c68e3a46ccbd88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-4bdf0d3bd74007ba840aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-7184b34bac3a316d9feaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-37fd015e8c20febde95aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-2fc4ec950c571662bb31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-3443c9c73d9a3f03e398View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-11d83d6bda76c25ec73fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-02tc-9000000000-871569893ccfa5dd5395View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID1143
ChEMBL IDCHEMBL985
KEGG Compound IDC00086
Pubchem Compound ID1176
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB03904
HMDB IDHMDB00294
CRC / DFC (Dictionary of Food Compounds) IDHDX42-Q:HDX42-Q
EAFUS ID3814
Dr. Duke IDUREA
BIGG ID33799
KNApSAcK IDC00007314
HET IDURE
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDUrea
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
Enzymes
NameGene NameUniProt ID
Catenin beta-1CTNNB1P35222
Probable allantoicaseALLCQ8N6M5
Pathways
NameSMPDB LinkKEGG Link
Arginine and Proline MetabolismSMP00020 map00330
Urea CycleSMP00059 map00330
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).