Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70192805

Structure

InChI Key XHCAGOVGSDHHNP-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(Br)cc1
InChI
InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Br1
Molecular Weight 212.02
AlogP 3.75
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3972-65-4
NORMAN SUSDAT
PubChem 77595
ChemSpider 69998.0