Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50182128

Structure

InChI Key UCTNTYHJFWMUBD-UHFFFAOYSA-N
Smiles OC(=O)CC(=O)CCl
InChI
InChI=1S/C4H5ClO3/c5-2-3(6)1-4(7)8/h1-2H2,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1O3
Molecular Weight 135.99
AlogP 0.27
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 27807-84-7
NORMAN SUSDAT
PubChem 119720
ChemSpider 87734.0