Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886433

Structure

InChI Key ONHHYBUXHMRHFZ-UHFFFAOYSA-N
Smiles O=C(CCC)C(Cl)CC
InChI
InChI=1/C7H13ClO/c1-3-5-7(9)6(8)4-2/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13ClO
Molecular Weight 148.07
AlogP 2.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 61295-52-1
NORMAN SUSDAT
PubChem 108544