Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 94M9VL2Q1H
EPA CompTox DTXSID0044737

Structure

InChI Key KNHGNICBXADRMC-UHFFFAOYSA-N
Smiles CCOc1cc(N2CCOCC2)c(OCC)cc1[N+](=O)[O-]
InChI
InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20N2O5
Molecular Weight 296.14
AlogP 2.23
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 74.07
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 86-16-8
NORMAN SUSDAT
FDA SRS 94M9VL2Q1H
PubChem 66571
ChemSpider 59941.0