Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90193854

Structure

InChI Key UKCHLVFIVJBCKE-UHFFFAOYSA-N
Smiles ClCCCC(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl2O1
Molecular Weight 216.01
AlogP 3.54
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40877-09-6
NORMAN SUSDAT
PubChem 2723781
ChemSpider 220793.0