Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90156681

Structure

InChI Key FZCCRONMPSHDPF-UHFFFAOYSA-N
Smiles OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
InChI
InChI=1S/C12H5Cl5O/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H5Cl5O
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 130689-92-8
NORMAN SUSDAT