Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 858830J11H
EPA CompTox DTXSID2051477

Structure

InChI Key DMHZDOTYAVHSEH-UHFFFAOYSA-N
Smiles Cc1ccc(CCl)cc1
InChI
InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1
Molecular Weight 140.04
AlogP 2.73
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 104-82-5
NORMAN SUSDAT
FDA SRS 858830J11H
PubChem 7722
ChemSpider 70136.0