Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0LC95WWE9Q
EPA CompTox DTXSID20878521

Structure

InChI Key XDUOTWNXVDBCDY-UHFFFAOYSA-N
Smiles O=C(OCC)CN1CCN(C(=O)C=CC2=CC(OC)=C(OC)C(OC)=C2)CC1
InChI
InChI=1/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28N2O6
Molecular Weight 392.19
AlogP 1.43
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 77.54
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 23887-41-4
NORMAN SUSDAT
FDA SRS 0LC95WWE9Q
PubChem 39758