Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JDN9Z8WU2R
EPA CompTox DTXSID5060697

Structure

InChI Key RUSAWEHOGCWOPG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(ccc1)C#N
InChI
InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)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 619-24-9
NORMAN SUSDAT
FDA SRS JDN9Z8WU2R
PubChem 12079
ChemSpider 11582.0