Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30887104

Structure

InChI Key JPICAFMHFSTXNT-UHFFFAOYSA-N
Smiles O=C(OCC)C(Cl)(Cl)CC(Cl)CCCCC
InChI
InChI=1/C11H19Cl3O2/c1-3-5-6-7-9(12)8-11(13,14)10(15)16-4-2/h9H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19Cl3O2
Molecular Weight 288.05
AlogP 4.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68039-28-1
NORMAN SUSDAT
PubChem 107061