Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7071026

Structure

InChI Key UJTFFMKKJCRDAQ-UHFFFAOYSA-N
Smiles CCOc1cc(c(OCC)cc1N(CC)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C14H20N2O5/c1-5-15(10(4)17)11-8-14(21-7-3)12(16(18)19)9-13(11)20-6-2/h8-9H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20N2O5
Molecular Weight 296.14
AlogP 2.77
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 81.91
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 68052-12-0
NORMAN SUSDAT
PubChem 106468
ChemSpider 95853.0