Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066581

Structure

InChI Key PJCAOXWCMOVGQL-UHFFFAOYSA-N
Smiles CCOc1c(cc(NC(=O)C)cc1)N(CCOC(=O)C)CCOC(=O)C
InChI
InChI=1S/C18H26N2O6/c1-5-24-18-7-6-16(19-13(2)21)12-17(18)20(8-10-25-14(3)22)9-11-26-15(4)23/h6-7,12H,5,8-11H2,1-4H3,(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26N2O6
Molecular Weight 366.18
AlogP 2.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 97.66
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 20249-05-2
NORMAN SUSDAT
PubChem 88435
ChemSpider 79787.0