Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60189926

Structure

InChI Key VISJRVXHPNMYRH-UHFFFAOYSA-N
Smiles COc1cc(Cl)c(Cl)cc1
InChI
InChI=1S/C7H6Cl2O/c1-10-5-2-3-6(8)7(9)4-5/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 36404-30-5
NORMAN SUSDAT
PubChem 37438
ChemSpider 34344.0