Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BN3V9WZ8FN
EPA CompTox DTXSID0061244

Structure

InChI Key JSDBKAHWADVXFU-UHFFFAOYSA-N
Smiles Cn1ccc(=O)n(C)c1=O
InChI
InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2O2
Molecular Weight 140.06
AlogP -0.92
Hydrogen Bond Acceptor 4.0
Polar Surface Area 44.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 874-14-6
NORMAN SUSDAT
FDA SRS BN3V9WZ8FN
PubChem 70122
ChemSpider 63310.0