Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DZR8C3N7UE
EPA CompTox DTXSID4073209

Structure

InChI Key PXWYZLWEKCMTEZ-UHFFFAOYSA-N
Smiles CCc1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O2
Molecular Weight 151.06
AlogP 2.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 612-22-6
NORMAN SUSDAT
FDA SRS DZR8C3N7UE
PubChem 69156
ChemSpider 62370.0