Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10179736

Structure

InChI Key UMQUIRYNOVNYPA-UHFFFAOYSA-N
Smiles ClC(=O)Cc1ccc(Cl)cc1
InChI
InChI=1S/C8H6Cl2O/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O1
Molecular Weight 187.98
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 25026-34-0
NORMAN SUSDAT
PubChem 90692
ChemSpider 81884.0