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

Structure

InChI Key RQGVZEFZWFEKQR-UHFFFAOYSA-N
Smiles Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C12H6Cl4O/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5,17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H6Cl4O1
Molecular Weight 305.92
AlogP 5.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 111810-41-4
NORMAN SUSDAT