Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070679

Structure

InChI Key FPPRAMDVWJLFCI-UHFFFAOYSA-N
Smiles CCOc1cc(Cl)c(OCC)cc1Cl
InChI
InChI=1S/C10H12Cl2O2/c1-3-13-9-5-8(12)10(14-4-2)6-7(9)11/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12Cl2O2
Molecular Weight 234.02
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67828-63-1
NORMAN SUSDAT
PubChem 105746
ChemSpider 95310.0