Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7065752

Structure

InChI Key BFKGHSXQYBELBN-UHFFFAOYSA-N
Smiles CCCCCOC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O4
Molecular Weight 237.1
AlogP 2.94
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 69.44
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 14309-42-3
NORMAN SUSDAT
PubChem 84341
ChemSpider 76083.0