Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CNV9DH4SXQ
EPA CompTox DTXSID80174591

Structure

InChI Key VCYBVWFTGAZHGH-UHFFFAOYSA-N
Smiles CN1C(=O)C(=O)c2c1cccc2
InChI
InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O2
Molecular Weight 161.05
AlogP 0.85
Hydrogen Bond Acceptor 2.0
Polar Surface Area 37.38
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2058-74-4
NORMAN SUSDAT
FDA SRS CNV9DH4SXQ
PubChem 16358
ChemSpider 15517.0