Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0066402

Structure

InChI Key RKHRVKJTCSHZCR-UHFFFAOYSA-N
Smiles ClCCOC(OCCCl)OCCCl
InChI
InChI=1S/C7H13Cl3O3/c8-1-4-11-7(12-5-2-9)13-6-3-10/h7H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Cl3O3
Molecular Weight 249.99
AlogP 2.04
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 18719-58-9
NORMAN SUSDAT
PubChem 87761
ChemSpider 79177.0