Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50401043

Structure

InChI Key JDKQTIKEGOOXTJ-UHFFFAOYSA-N
Smiles ClC(=O)CCC=C
InChI
InChI=1S/C5H7ClO/c1-2-3-4-5(6)7/h2H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7Cl1O1
Molecular Weight 118.02
AlogP 1.72
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 39716-58-0
NORMAN SUSDAT
PubChem 4228493
ChemSpider 3437498.0