Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GT87Y8H8FY
EPA CompTox DTXSID90172205

Structure

InChI Key BOTPDHNZLRJZOO-UHFFFAOYSA-N
Smiles Cc1cccc(c1C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N2O2
Molecular Weight 162.04
AlogP 1.77
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 66.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1885-76-3
NORMAN SUSDAT
FDA SRS GT87Y8H8FY
PubChem 74669
ChemSpider 6483.0