Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 25TMC6MV4P
EPA CompTox DTXSID8061347

Structure

InChI Key PFBQVGXIMLXCQB-UHFFFAOYSA-N
Smiles CCOC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O4
Molecular Weight 221.07
AlogP 2.17
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 69.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 953-26-4
NORMAN SUSDAT
FDA SRS 25TMC6MV4P
PubChem 95370
ChemSpider 86067.0