Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9FST1VVT81
EPA CompTox DTXSID2066482

Structure

InChI Key SELSXVIZHNFFRV-UHFFFAOYSA-N
Smiles Cc1cc(cc(C)c1CCl)C(C)(C)C
InChI
InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19Cl1
Molecular Weight 210.12
AlogP 4.34
Number of Rotational Bond 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 19387-83-8
NORMAN SUSDAT
FDA SRS 9FST1VVT81
PubChem 88034
ChemSpider 79421.0