Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1U6950BY9X
EPA CompTox DTXSID2024793

Structure

InChI Key PFIADAMVCJPXSF-UHFFFAOYSA-N
Smiles COc1cc(Cl)c(OC)cc1Cl
InChI
InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2O2
Molecular Weight 205.99
AlogP 3.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2675-77-6
NORMAN SUSDAT
FDA SRS 1U6950BY9X
PubChem 17581
ChemSpider 16623.0