Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3DR52PKJ6C
EPA CompTox DTXSID40201615

Structure

InChI Key MGBRGNWARSQECY-UHFFFAOYSA-N
Smiles COc1cccc(C)c1[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/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 5345-42-6
NORMAN SUSDAT
FDA SRS 3DR52PKJ6C
PubChem 79291
ChemSpider 71615.0