Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZK5N2E7AZ7
EPA CompTox DTXSID60202205

Structure

InChI Key AWPAAILWWGKSIF-UHFFFAOYSA-N
Smiles CCOc1c(Cl)cc(Cl)cc1
InChI
InChI=1S/C8H8Cl2O/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2O1
Molecular Weight 190.0
AlogP 3.39
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 5392-86-9
NORMAN SUSDAT
FDA SRS ZK5N2E7AZ7
PubChem 79361
ChemSpider 71679.0