Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C6Y700V0M4
EPA CompTox DTXSID00195884

Structure

InChI Key NOVZFMNCTCKLPF-UHFFFAOYSA-N
Smiles CCCOC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)OCCC
InChI
InChI=1S/C16H22N2O4/c1-3-9-21-15-11(17-5-6-17)14(20)16(22-10-4-2)12(13(15)19)18-7-8-18/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22N2O4
Molecular Weight 306.16
AlogP 1.05
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 58.62
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 436-40-8
NORMAN SUSDAT
FDA SRS C6Y700V0M4