Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8E6R86856G
EPA CompTox DTXSID3037543

Structure

InChI Key KMHZPJNVPCAUMN-UHFFFAOYSA-N
Smiles CC(Cl)(Cl)C(=O)OCCOC1=CC(Cl)=C(Cl)C=C1Cl
InChI
InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Cl5O3
Molecular Weight 363.9
AlogP 4.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 136-25-4
NORMAN SUSDAT
FDA SRS 8E6R86856G
PubChem 8686
ChemSpider 8362.0