Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VQ3G5PSQ9P
EPA CompTox DTXSID7071022

Structure

InChI Key WQOIVYJIJVSNFM-UHFFFAOYSA-N
Smiles CCOc1cc(c(OCC)cc1N(CC)CC)[N+](=O)[O-]
InChI
InChI=1S/C14H22N2O4/c1-5-15(6-2)11-9-14(20-8-4)12(16(17)18)10-13(11)19-7-3/h9-10H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O4
Molecular Weight 282.16
AlogP 3.24
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 64.84
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 68052-07-3
NORMAN SUSDAT
FDA SRS VQ3G5PSQ9P
PubChem 106462
ChemSpider 95847.0