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

Structure

InChI Key XKEIIIHSHOBHEJ-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(Cl)=C(Cl)C(Cl)Cl
InChI
InChI=1/C8H10Cl4O2/c1-2-3-4-14-8(13)6(10)5(9)7(11)12/h7H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl4O2
Molecular Weight 277.94
AlogP 3.82
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 78144-04-4
NORMAN SUSDAT
PubChem 3018755