Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NT86R8M7J5
EPA CompTox DTXSID70865087

Structure

InChI Key RDEOYUSTRWNWLX-UHFFFAOYSA-N
Smiles CC(CCN1CCOCC1)OC(=O)C1(CCOCC1)c1ccccc1
InChI
InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H29N1O4
Molecular Weight 347.21
AlogP 2.39
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 48.0
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 23271-74-1
NORMAN SUSDAT
FDA SRS NT86R8M7J5
PubChem 31796
ChemSpider 29485.0