Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 69VB64A9LZ
EPA CompTox DTXSID80169907

Structure

InChI Key JBORNNNGTJSTLC-UHFFFAOYSA-N
Smiles COc1cc(c(C)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(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 17484-36-5
NORMAN SUSDAT
FDA SRS 69VB64A9LZ
PubChem 87137
ChemSpider 21111914.0