Record Information
Version1.0
Creation Date2016-05-19 01:40:07 UTC
Update Date2016-11-09 01:09:19 UTC
Accession NumberCHEM004290
Identification
Common NameSelenourea
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
2-SelenoureaChEBI
Carbamimidoselenoic acidChEBI
H2NC(Se)NH2ChEBI
SelenoharnstoffChEBI
CarbamimidoselenoateGenerator
Chemical FormulaCH4N2Se
Average Molecular Mass123.020 g/mol
Monoisotopic Mass123.954 g/mol
CAS Registry Number630-10-4
IUPAC Namecarbamimidoselenoic acid
Traditional Namecarbamimidoselenoic acid
SMILESNC([SeH])=N
InChI IdentifierInChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)
InChI KeyIYKVLICPFCEZOF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organoselenium compounds. These are organic compounds containing a carbon-selenium bond.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganoselenium compounds
Direct ParentOrganoselenium compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organoselenium compound
  • Organonitrogen compound
  • 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 Solubility14.6 g/LALOGPS
logP-1.4ALOGPS
logP-0.43ChemAxon
logS-0.93ALOGPS
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area49.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.55 m³·mol⁻¹ChemAxon
Polarizability6.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-3f42aba612d63dc7e33cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-a08e36af02a0673082eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1900000000-42e6fdb9c116646dc603Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-5900000000-e5c5562ef79f457f8bd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9100000000-511780260041d84b824fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-08922822ecc0cd9ae760Spectrum
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 IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSelenourea
Chemspider IDNot Available
ChEBI ID36957
PubChem Compound ID12414
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available