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

Structure

InChI Key VQMNVNJOJQZHKW-UHFFFAOYSA-N
Smiles Oc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C12H7Cl3O/c13-9-3-1-7(5-10(9)14)8-2-4-12(16)11(15)6-8/h1-6,16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Cl3O1
Molecular Weight 271.96
AlogP 5.02
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 124882-64-0
NORMAN SUSDAT