Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7021526

Structure

InChI Key QEGKXSHUKXMDRW-UHFFFAOYNA-N
Smiles OC(=O)CC(Cl)C(=O)O
InChI
InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1O4
Molecular Weight 151.99
AlogP 0.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16045-92-4
NORMAN SUSDAT
ChemSpider 10620798.0