Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40286866

Structure

InChI Key NFSVYGUHJOOEJQ-UHFFFAOYSA-N
Smiles CC(O)(CCl)C(O)=O
InChI
InChI=1S/C4H7ClO3/c1-4(8,2-5)3(6)7/h8H,2H2,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H7Cl1O3
Molecular Weight 138.01
AlogP 0.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13881-41-9
NORMAN SUSDAT
PubChem 241022
ChemSpider 210622.0