Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90884679

Structure

InChI Key QDSMMCFEDQQODS-UHFFFAOYSA-N
Smiles CCNC(=O)NC(=O)CC#N
InChI
InChI=1S/C6H9N3O2/c1-2-8-6(11)9-5(10)3-4-7/h2-3H2,1H3,(H2,8,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O2
Molecular Weight 155.07
AlogP 0.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 88.97
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 41078-06-2
NORMAN SUSDAT
PubChem 170460
ChemSpider 149032.0