Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10232774

Structure

InChI Key CMFHEHLGXLKUKA-UHFFFAOYSA-N
Smiles OC1(O)C(=O)CCCC1(Cl)Cl
InChI
InChI=1S/C6H8Cl2O3/c7-5(8)3-1-2-4(9)6(5,10)11/h10-11H,1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl2O3
Molecular Weight 197.99
AlogP 0.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 57.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 83878-01-7
NORMAN SUSDAT
PubChem 2724013
ChemSpider 2006188.0