Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UAT3SX9MTD
EPA CompTox DTXSID40190959

Structure

InChI Key UTBCRHAMJFMIIR-UHFFFAOYSA-N
Smiles COC(=O)CC(=O)Cl
InChI
InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1O3
Molecular Weight 135.99
AlogP 0.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 37517-81-0
NORMAN SUSDAT
FDA SRS UAT3SX9MTD
PubChem 123460
ChemSpider 110056.0