Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071634

Structure

InChI Key AHZAMSMMRIEQLK-UHFFFAOYSA-N
Smiles CCOc1cc(C(=O)c2ccccc2)c(OCC)cc1[N+](=O)[O-]
InChI
InChI=1S/C17H17NO5/c1-3-22-15-11-14(18(20)21)16(23-4-2)10-13(15)17(19)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N1O5
Molecular Weight 315.11
AlogP 3.62
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 78.67
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68540-89-6
NORMAN SUSDAT
PubChem 110503
ChemSpider 95535.0