Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4XO7A09HQM
EPA CompTox DTXSID0046222

Structure

InChI Key CVHGCWVMTZWGAY-UHFFFAOYSA-N
Smiles C(CN1CCOCC1)Cc1ccc(COc2ccccc2)cc1
InChI
InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25N1O2
Molecular Weight 311.19
AlogP 3.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 21.7
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 17692-39-6
NORMAN SUSDAT
FDA SRS 4XO7A09HQM
PubChem 71693
ChemSpider 64745.0