Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066718

Structure

InChI Key AHLUBQCOAONRMZ-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(C)ccc1
InChI
InChI=1S/C15H21NO4/c1-12-5-4-6-15(11-12)16(7-9-19-13(2)17)8-10-20-14(3)18/h4-6,11H,7-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N1O4
Molecular Weight 279.15
AlogP 1.93
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 55.84
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 21615-36-1
NORMAN SUSDAT
PubChem 88970
ChemSpider 80281.0