Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZJ2GD17DGE
EPA CompTox DTXSID80191844

Structure

InChI Key XCOUVPWGTSKINY-UHFFFAOYSA-N
Smiles COc1c(ccc(C)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)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 38512-82-2
NORMAN SUSDAT
FDA SRS ZJ2GD17DGE
PubChem 97455
ChemSpider 87962.0