Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4071504

Structure

InChI Key QKOQWHQAZFRCQI-UHFFFAOYSA-N
Smiles CC(C)Oc1cc(N2CCOCC2)c(OC(C)C)cc1[N+](=O)[O-]
InChI
InChI=1S/C16H24N2O5/c1-11(2)22-15-10-14(18(19)20)16(23-12(3)4)9-13(15)17-5-7-21-8-6-17/h9-12H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24N2O5
Molecular Weight 324.17
AlogP 3.01
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 74.07
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68400-49-7
NORMAN SUSDAT
PubChem 110187
ChemSpider 89045.0