Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10208959

Structure

InChI Key VSNNLLQKDRCKCB-UHFFFAOYSA-N
Smiles OCc1cc(Cl)cc(Cl)c1
InChI
InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl2O1
Molecular Weight 175.98
AlogP 2.49
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 60211-57-6
NORMAN SUSDAT
PubChem 43236
ChemSpider 39404.0