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

Structure

InChI Key ITKLDTSQQYYELF-UHFFFAOYSA-N
Smiles BrC1CCC=CC=CCC(Br)C(Br)CC1
InChI
InChI=1S/C12H17Br3/c13-10-6-4-2-1-3-5-7-11(14)12(15)9-8-10/h1-3,5,10-12H,4,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17Br3
Molecular Weight 397.89
AlogP 5.35
Heavy Atoms 15.0

Cross References

Resources Reference
NORMAN SUSDAT