Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00347326

Structure

InChI Key BUOWTUULDKULFI-UHFFFAOYSA-N
Smiles CC(C)(C)c1cc(Br)cc(c1)C(C)(C)C
InChI
InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21Br1
Molecular Weight 268.08
AlogP 5.04
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 22385-77-9
NORMAN SUSDAT
PubChem 620136
ChemSpider 538911.0