Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80187404

Structure

InChI Key SSNXYMVLSOMJLU-UHFFFAOYSA-N
Smiles COc1cc(Cl)cc(Cl)c1
InChI
InChI=1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl2O1
Molecular Weight 175.98
AlogP 3.0
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 33719-74-3
NORMAN SUSDAT
PubChem 36588
ChemSpider 33621.0