Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70543510

Structure

InChI Key UZNPLXSOLSAKGB-PKSXOLNLSA-N
Smiles CC[C@H]1CCC(CC1)c1ccc(Br)cc1
InChI
InChI=1S/C14H19Br/c1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h7-12H,2-6H2,1H3/t11-,12?

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19Br1
Molecular Weight 266.07
AlogP 5.13
Number of Rotational Bond 2.0
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 91538-82-8
NORMAN SUSDAT
ChemSpider 32780340.0