Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9PS2G52JUS
EPA CompTox DTXSID0061909

Structure

InChI Key KECZPSPBNNGWDJ-UHFFFAOYSA-N
Smiles CC(=C)c1cccc(Cl)c1
InChI
InChI=1S/C9H9Cl/c1-7(2)8-4-3-5-9(10)6-8/h3-6H,1H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1
Molecular Weight 152.04
AlogP 3.37
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1712-71-6
NORMAN SUSDAT
FDA SRS 9PS2G52JUS
PubChem 74382
ChemSpider 66975.0