Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10192682

Structure

InChI Key JYLBVCKNJDTYGB-UHFFFAOYSA-N
Smiles OCc1c(Cl)c(CO)c(Cl)c(Cl)c1Cl
InChI
InChI=1S/C8H6Cl4O2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h13-14H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl4O2
Molecular Weight 273.91
AlogP 3.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 39568-89-3
NORMAN SUSDAT
PubChem 198205
ChemSpider 171549.0