Imidodicarbonic diamide (CHEM009244)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:00:59 UTC
Update Date2016-11-09 01:13:57 UTC
Accession NumberCHEM009244
Identification
Common NameImidodicarbonic diamide
ClassSmall Molecule
DescriptionA member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Aminocarbonyl)ureaChEBI
AllophanamideChEBI
CarbamoylureaChEBI
Dicarbonimidic diamideChEBI
Imidodicarbonic diamideChEBI
UreidoformamideChEBI
CarbamylureaMeSH
Chemical FormulaC2H5N3O2
Average Molecular Mass103.081 g/mol
Monoisotopic Mass103.038 g/mol
CAS Registry Number108-19-0
IUPAC Name1-(carbamoylamino)formamide
Traditional Namebiuret
SMILESNC(=O)NC(N)=O
InChI IdentifierInChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
InChI KeyOHJMTUPIZMNBFR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentIsoureas
Alternative Parents
Substituents
  • Isourea
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility75 g/LALOGPS
logP-1.9ALOGPS
logP-1.7ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)11.8ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area98.21 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.39 m³·mol⁻¹ChemAxon
Polarizability8.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f2d4929474314048d3cbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0006-9000000000-713ec1790dfd61e030a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-3900000000-91f1a88e271e80941a2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-8ca0ed7141635b189a04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bf9704107b572476875bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9200000000-3256bc29f4ea1cbc4c98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-b69c199c2e8261dc1530Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-777f016fa6d54debe367Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-45a8dc5785ca6794bc51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9000000000-3b5da6251ea477025934Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fd9f25340762315b4515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-9000000000-a4b8da9ccdf6c18079c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9000000000-fb6d770fd966d6034c40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-53c7b6356b589206399dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-809
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBiuret
Chemspider IDNot Available
ChEBI ID18138
PubChem Compound ID7913
Kegg Compound IDC06555
YMDB IDNot Available
ECMDB IDM2MDB005080
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24575873
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=5391979