Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70973934

Structure

InChI Key NOSBOKVYSXXKFL-UHFFFAOYSA-N
Smiles O=C(C)C(Cl)CCCl
InChI
InChI=1/C5H8Cl2O/c1-4(8)5(7)2-3-6/h5H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Cl2O
Molecular Weight 154.0
AlogP 1.81
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 58371-98-5
NORMAN SUSDAT
PubChem 94032