Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1134E5H2KV
EPA CompTox DTXSID1021530

Structure

InChI Key CCHNWURRBFGQCD-UHFFFAOYNA-N
Smiles ClC1CCCCC1=O
InChI
InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9Cl1O1
Molecular Weight 132.03
AlogP 1.74
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 822-87-7
NORMAN SUSDAT
FDA SRS 1134E5H2KV
ChemSpider 12648.0