Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q0268PNU8K
EPA CompTox DTXSID8060589

Structure

InChI Key XGLGESCVNJSAQY-UHFFFAOYSA-N
Smiles CCOc1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(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 610-67-3
NORMAN SUSDAT
FDA SRS Q0268PNU8K
PubChem 11889
ChemSpider 11396.0