Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WJ7G97VX6G
EPA CompTox DTXSID40211153

Structure

InChI Key LFOLBPDHVGDKGJ-UHFFFAOYSA-N
Smiles CCOc1cc(ccc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O3
Molecular Weight 167.06
AlogP 1.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 52.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 621-52-3
NORMAN SUSDAT
FDA SRS WJ7G97VX6G
PubChem 69308
ChemSpider 62519.0