Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8JE5RU9HN8
EPA CompTox DTXSID10194520

Structure

InChI Key SJGUKBIVRJZPJZ-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1cccc(n1)C(=O)OCCCC
InChI
InChI=1S/C15H21NO4/c1-3-5-10-19-14(17)12-8-7-9-13(16-12)15(18)20-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N1O4
Molecular Weight 279.15
AlogP 3.0
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 65.49
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 41727-17-7
NORMAN SUSDAT
FDA SRS 8JE5RU9HN8
PubChem 96561
ChemSpider 87175.0