Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W6Z4EKF9JA
EPA CompTox DTXSID3066001

Structure

InChI Key RNBOFGSATMLBRI-UHFFFAOYSA-N
Smiles Cc1c(ccc(c1)[N+](=O)[O-])[N+]#N
InChI
InChI=1S/C7H6N3O2/c1-5-4-6(10(11)12)2-3-7(5)9-8/h2-4H,1H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N3O2
Molecular Weight 164.05
AlogP 2.39
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 71.29
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16047-24-8
NORMAN SUSDAT
FDA SRS W6Z4EKF9JA
PubChem 68003
ChemSpider 61318.0