Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DRC6U29FCI
EPA CompTox DTXSID80210100

Structure

InChI Key SWBDKCMOLSUXRH-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(cccc1)C#N
InChI
InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4N2O2
Molecular Weight 148.03
AlogP 1.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 66.93
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 612-24-8
NORMAN SUSDAT
FDA SRS DRC6U29FCI
PubChem 11922
ChemSpider 11428.0