Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40993543

Structure

InChI Key RQSDGSZMJSYKBB-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(Cl)CCl
InChI
InChI=1/C7H12Cl2O2/c1-2-3-4-11-7(10)6(9)5-8/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12Cl2O2
Molecular Weight 198.02
AlogP 2.18
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 72726-18-2
NORMAN SUSDAT
PubChem 522466