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

Structure

InChI Key SNWBFNJXVNSVKM-UHFFFAOYSA-N
Smiles CCC(=O)C(Cl)Cl
InChI
InChI=1S/C4H6Cl2O/c1-2-3(7)4(5)6/h4H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Cl2O1
Molecular Weight 139.98
AlogP 1.77
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 2648-56-8
NORMAN SUSDAT