Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071835

Structure

InChI Key ISHOUVWLWQRCDZ-UHFFFAOYSA-N
Smiles COC(=O)CCCNc1cc(Cl)c(Cl)cc1NC(=O)C
InChI
InChI=1S/C13H16Cl2N2O3/c1-8(18)17-12-7-10(15)9(14)6-11(12)16-5-3-4-13(19)20-2/h6-7,16H,3-5H2,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16Cl2N2O3
Molecular Weight 318.05
AlogP 3.97
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 70.92
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 68921-70-0
NORMAN SUSDAT
PubChem 111756
ChemSpider 100228.0