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Showing Compound Urea (FDB012174)

Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2024-11-29 22:26:49 UTC
Primary IDFDB012174
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUrea
DescriptionUrea, also known as ur or carbamide, 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. Urea is an extremely weak basic (essentially neutral) compound (based on its pKa). Urea exists in all living species, ranging from bacteria to humans. Within humans, urea participates in a number of enzymatic reactions. In particular, urea can be converted into urea through the action of the enzyme urea transporter 2. In addition, urea can be converted into urea; which is mediated by the enzyme urea transporter 2. In humans, urea is involved in torsemide action pathway. Outside of the human body, Urea is found, on average, in the highest concentration within milk (cow). Urea has also been detected, but not quantified in, several different foods, such as thistles, kai-lans, red raspberries, biscuits, and black crowberries. This could make urea a potential biomarker for the consumption of these foods. Urea is a potentially toxic compound. A carbonyl group with two C-bound amine groups.
CAS Number57-13-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-02tc-9000000000-871569893ccfa5dd53952014-09-20View Spectrum
GC-MSUrea, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-234545ed5860ba077237Spectrum
GC-MSUrea, 2 TMS, GC-MS Spectrumsplash10-0079-3900000000-0ef80e5f5cd9dd6bd213Spectrum
GC-MSUrea, non-derivatized, GC-MS Spectrumsplash10-02tc-9000000000-d69da17ffbb84fb6bdcaSpectrum
GC-MSUrea, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-234545ed5860ba077237Spectrum
GC-MSUrea, non-derivatized, GC-MS Spectrumsplash10-0079-3900000000-0ef80e5f5cd9dd6bd213Spectrum
GC-MSUrea, non-derivatized, GC-MS Spectrumsplash10-0002-1900000000-d805e3019d86aaf9fec0Spectrum
Predicted GC-MSUrea, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9000000000-400d59bf59b857bd7c06Spectrum
Predicted GC-MSUrea, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUrea, 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-9000000000-8f09c5d6f5e002dfa52e2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-3d983e9f9115869f55c82012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-9404d66c59d266164c232012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-03di-9000000000-828ab6c68e3a46ccbd882017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-01ot-9000000000-91554974873c3217dc932021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-03di-9000000000-9d3431eab9093f365e2b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-4bdf0d3bd74007ba840a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-7184b34bac3a316d9fea2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-37fd015e8c20febde95a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-2fc4ec950c571662bb312015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-3443c9c73d9a3f03e3982015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-11d83d6bda76c25ec73f2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9000000000-39cd266ec67397ab213f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-9000000000-95a1106bd10162ddd3262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-b759ce75f0e73d2777db2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fd9f25340762315b45152021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, acetone+DMSO+tetramethylurea, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
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
Food Biomarker OntologyNot Available
VMH IDNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
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).