Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZR2P6EX7SX
EPA CompTox DTXSID60151042

Structure

InChI Key PIHXXQOZBCWXOB-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1CC)C(=O)OCC)C
InChI
InChI=1S/C15H23NO4/c1-6-11-12(14(17)19-7-2)9(4)16-10(5)13(11)15(18)20-8-3/h11,16H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H23N1O4
Molecular Weight 281.16
AlogP 2.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.63
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 1153-66-8
NORMAN SUSDAT
FDA SRS ZR2P6EX7SX
PubChem 70857
ChemSpider 64021.0