Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A77HY5M734
EPA CompTox DTXSID4059251

Structure

InChI Key UBQRAAXAHIKWRI-UHFFFAOYSA-N
Smiles Cc1c(C)cc(CCl)cc1
InChI
InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1
Molecular Weight 154.05
AlogP 3.04
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 102-46-5
NORMAN SUSDAT
FDA SRS A77HY5M734
PubChem 66018
ChemSpider 59409.0