Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10197915

Structure

InChI Key CVTDDZYPSGYVNN-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(COC(=O)C=C)cccc1
InChI
InChI=1S/C10H9NO4/c1-2-10(12)15-7-8-5-3-4-6-9(8)11(13)14/h2-6H,1,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N1O4
Molecular Weight 207.05
AlogP 1.82
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 69.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 49594-70-9
NORMAN SUSDAT
PubChem 3016480
ChemSpider 2284420.0