Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 26K58PSU0G
EPA CompTox DTXSID5058987

Structure

InChI Key UPTOWXNJLZJTGD-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(c1)[N+]([O-])=O
InChI
InChI=1S/C8H9NO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O4
Molecular Weight 183.05
AlogP 1.61
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 61.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 89-39-4
NORMAN SUSDAT
FDA SRS 26K58PSU0G
PubChem 66639
ChemSpider 60006.0