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

Structure

InChI Key AFXPPGXJWHJULD-UHFFFAOYSA-N
Smiles Oc1c(Cl)cc(Cl)cc1c2ccccc2;[K+].[O-]c1c(Cl)cc(Cl)cc1c2ccccc2
InChI
InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Cl2O1
Molecular Weight 238.0
AlogP 4.37
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 5335-24-0
NORMAN SUSDAT