Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 944K6CA5WU
EPA CompTox DTXSID20236501

Structure

InChI Key RCOVTJVRTZGSBP-UHFFFAOYSA-N
Smiles ClCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl2O1
Molecular Weight 187.98
AlogP 2.8
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 876-08-4
NORMAN SUSDAT
FDA SRS 944K6CA5WU
PubChem 70136
ChemSpider 63324.0