Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9060289

Structure

InChI Key QXISTPDUYKNPLU-UHFFFAOYSA-N
Smiles Cc1ccc(C)c(Br)c1
InChI
InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Br1
Molecular Weight 183.99
AlogP 3.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 553-94-6
NORMAN SUSDAT
PubChem 11121
ChemSpider 21171515.0