Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9VE2L03HB0
EPA CompTox DTXSID40168572

Structure

InChI Key LBUDLOYYNHQKQI-UHFFFAOYSA-N
Smiles CN(C)C=C(C#N)C#N
InChI
InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3
Molecular Weight 121.06
AlogP 0.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 50.82
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16849-88-0
NORMAN SUSDAT
FDA SRS 9VE2L03HB0
PubChem 28111
ChemSpider 26149.0