Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40163820

Structure

InChI Key XCQFGJYVKKCUFX-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)C(=O)OCc1ccccc1
InChI
InChI=1S/C14H11NO4/c16-14(19-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(17)18/h1-9H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11N1O4
Molecular Weight 257.07
AlogP 2.95
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 69.44
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 14786-27-7
NORMAN SUSDAT
PubChem 84647
ChemSpider 76360.0