Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HQW5532F96
EPA CompTox DTXSID00210925

Structure

InChI Key JFILLLZWNHOVHV-UHFFFAOYSA-N
Smiles NNc1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3O2
Molecular Weight 153.05
AlogP 0.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 81.19
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 619-27-2
NORMAN SUSDAT
FDA SRS HQW5532F96
PubChem 3940977
ChemSpider 613256.0