Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6YV3W8ZB4K
EPA CompTox DTXSID80220986

Structure

InChI Key LECYCYNAEJDSIL-UHFFFAOYSA-N
Smiles CC(C)c1c(Br)cccc1
InChI
InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/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 7073-94-1
NORMAN SUSDAT
FDA SRS 6YV3W8ZB4K
PubChem 23475
ChemSpider 21947.0