Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DT8RVN6PBT
EPA CompTox DTXSID4060608

Structure

InChI Key KFBOUJZFFJDYTA-UHFFFAOYSA-N
Smiles CNc1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2O2
Molecular Weight 152.06
AlogP 1.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 55.17
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 612-28-2
NORMAN SUSDAT
FDA SRS DT8RVN6PBT
PubChem 69157
ChemSpider 62372.0