Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 29A2Z83GHU
EPA CompTox DTXSID0060066

Structure

InChI Key CXUAEBDTJFKMBV-UHFFFAOYSA-N
Smiles Cc1c(C)c(C)c(CCl)c(C)c1C
InChI
InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17Cl1
Molecular Weight 196.1
AlogP 3.97
Number of Rotational Bond 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 484-65-1
NORMAN SUSDAT
FDA SRS 29A2Z83GHU
PubChem 68087
ChemSpider 61399.0