Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F4K83TT7JQ
EPA CompTox DTXSID70202433

Structure

InChI Key HEXQKPDCBSWTHM-UHFFFAOYSA-N
Smiles N#CC1=C(CCC1)C#N
InChI
InChI=1S/C7H6N2/c8-4-6-2-1-3-7(6)5-9/h1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2
Molecular Weight 118.05
AlogP 1.51
Hydrogen Bond Acceptor 2.0
Polar Surface Area 47.58
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 54095-53-3
NORMAN SUSDAT
FDA SRS F4K83TT7JQ
PubChem 104691
ChemSpider 94513.0