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

Structure

InChI Key STLZCUYBVPNYED-UHFFFAOYSA-N
Smiles OCCN(Cc1ccc(Cl)cc1Cl)C(=O)C(Cl)Cl
InChI
InChI=1S/C11H11Cl4NO2/c12-8-2-1-7(9(13)5-8)6-16(3-4-17)11(18)10(14)15/h1-2,5,10,17H,3-4,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl4N1O2
Molecular Weight 328.95
AlogP 3.12
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 40.54
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 97-27-8
NORMAN SUSDAT