Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20184179

Structure

InChI Key RWGUGNHDBXRLSD-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc(=O)c2cc(ccc2o1)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO6/c1-2-18-12(15)11-6-9(14)8-5-7(13(16)17)3-4-10(8)19-11/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N1O6
Molecular Weight 263.04
AlogP 1.88
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 99.65
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 30095-79-5
NORMAN SUSDAT
PubChem 121631
ChemSpider 108529.0