Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3SYA3DG4GJ
EPA CompTox DTXSID7060411

Structure

InChI Key MOZHUOIQYVYEPN-UHFFFAOYSA-N
Smiles CC(C)c1ccc(Br)cc1
InChI
InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br1
Molecular Weight 198.0
AlogP 3.57
Number of Rotational Bond 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 586-61-8
NORMAN SUSDAT
FDA SRS 3SYA3DG4GJ
PubChem 11462
ChemSpider 10977.0