Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4UKJ8YT268

Structure

InChI Key ALHZEIINTQJLOT-UHFFFAOYSA-N
Smiles CC(OC(C)=O)C(Cl)=O
InChI
InChI=1S/C5H7ClO3/c1-3(5(6)8)9-4(2)7/h3H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7Cl1O3
Molecular Weight 150.01
AlogP 0.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 36394-75-9
NORMAN SUSDAT
FDA SRS 4UKJ8YT268
PubChem 4547492
ChemSpider 3741453.0