Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L9JFS96QE3
EPA CompTox DTXSID10179711

Structure

InChI Key JBTISLVNJCYZCH-UHFFFAOYSA-N
Smiles CC(C)OC(=O)C(Cl)Cl
InChI
InChI=1S/C5H8Cl2O2/c1-3(2)9-5(8)4(6)7/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Cl2O2
Molecular Weight 169.99
AlogP 1.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 25006-60-4
NORMAN SUSDAT
FDA SRS L9JFS96QE3
PubChem 90683
ChemSpider 81875.0