Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0065351

Structure

InChI Key XFIZJENETBUYNB-UHFFFAOYSA-N
Smiles NC(=NCO)NC#N
InChI
InChI=1S/C3H6N4O/c4-1-6-3(5)7-2-8/h8H,2H2,(H3,5,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H6N4O1
Molecular Weight 114.05
AlogP -1.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 91.93
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13101-26-3
NORMAN SUSDAT
PubChem 9571327
ChemSpider 75005.0