Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6S785TC0OB
EPA CompTox DTXSID8052194

Structure

InChI Key YOETUEMZNOLGDB-UHFFFAOYSA-N
Smiles CC(C)COC(=O)Cl
InChI
InChI=1S/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9Cl1O2
Molecular Weight 136.03
AlogP 2.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 543-27-1
NORMAN SUSDAT
FDA SRS 6S785TC0OB
PubChem 62365
ChemSpider 56154.0