Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00970698

Structure

InChI Key FDCTVCOKDZZPRP-UHFFFAOYSA-N
Smiles O=C(OCC=C)C(Cl)C
InChI
InChI=1/C6H9ClO2/c1-3-4-9-6(8)5(2)7/h3,5H,1,4H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9ClO2
Molecular Weight 148.03
AlogP 1.34
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 55360-11-7
NORMAN SUSDAT
PubChem 521613