Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10990948

Structure

InChI Key GSNGPDOWIOPXDR-UHFFFAOYSA-N
Smiles O=C(OC(C)C)CC(=O)CCl
InChI
InChI=1/C7H11ClO3/c1-5(2)11-7(10)3-6(9)4-8/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11ClO3
Molecular Weight 178.04
AlogP 1.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 70697-72-2
NORMAN SUSDAT
PubChem 2795580