Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30871386

Structure

InChI Key BOKVSRHWZPCJRN-UHFFFAOYSA-N
Smiles O=C(OC(C)C)C(Cl)C
InChI
InChI=1/C6H11ClO2/c1-4(2)9-6(8)5(3)7/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11ClO2
Molecular Weight 150.04
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 40058-87-5
NORMAN SUSDAT
PubChem 170270