Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50904382

Structure

InChI Key ZQJQJCKOJJMMAV-UHFFFAOYSA-N
Smiles O=C(OCC(COC(=O)CCN1CC1)(CC(=O)CCN2CC2)CC)CCN3CC3
InChI
InChI=1/C21H35N3O5/c1-2-21(15-18(25)3-6-22-9-10-22,16-28-19(26)4-7-23-11-12-23)17-29-20(27)5-8-24-13-14-24/h2-17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H35N3O5
Molecular Weight 409.26
AlogP 0.55
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 78.7
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 52234-82-9
NORMAN SUSDAT