Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C9DH59E4ZA
EPA CompTox DTXSID70186981

Structure

InChI Key YWLMDVDPKZKLNL-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1c(C(=O)OCC)c(C)cn1C
InChI
InChI=1S/C13H19NO4/c1-5-17-11(15)7-10-12(13(16)18-6-2)9(3)8-14(10)4/h8H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O4
Molecular Weight 253.13
AlogP 1.62
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 57.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 33369-26-5
NORMAN SUSDAT
FDA SRS C9DH59E4ZA
PubChem 118460
ChemSpider 25479.0