Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5065356

Structure

InChI Key WVQGZNRUEVFXKR-UHFFFAOYSA-N
Smiles COc1c(C)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O3
Molecular Weight 167.06
AlogP 1.91
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 52.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13120-77-9
NORMAN SUSDAT
PubChem 83159
ChemSpider 75027.0