Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067416

Structure

InChI Key PMKZSNHGWMGRPQ-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C14H18N2O6/c1-11(17)21-8-6-15(7-9-22-12(2)18)13-4-3-5-14(10-13)16(19)20/h3-5,10H,6-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O6
Molecular Weight 310.12
AlogP 1.53
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 98.98
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 28819-89-8
NORMAN SUSDAT
PubChem 120060
ChemSpider 107183.0