Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5HD668366Y
EPA CompTox DTXSID9061043

Structure

InChI Key YFWBUVZWCBFSQN-UHFFFAOYSA-N
Smiles COc1c(OC)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/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 709-09-1
NORMAN SUSDAT
FDA SRS 5HD668366Y
PubChem 69728
ChemSpider 62928.0