Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50970163

Structure

InChI Key KATNUXHENWPMQJ-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(Cl)C
InChI
InChI=1/C7H13ClO2/c1-3-4-5-10-7(9)6(2)8/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13ClO2
Molecular Weight 164.06
AlogP 1.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 54819-86-2
NORMAN SUSDAT
PubChem 123534