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

Structure

InChI Key VQCLALDVRKEBBH-UHFFFAOYSA-N
Smiles Oc1ccc(cc1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
InChI
InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-11(16)7(14)4-8(15)12(10)17/h1-4,18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Cl5O1
Molecular Weight 339.88
AlogP 6.33
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 189578-02-7
NORMAN SUSDAT