Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071195

Structure

InChI Key YDVQAAWPYJCMHH-UHFFFAOYSA-N
Smiles CCOc1cc(C)c(Br)cc1
InChI
InChI=1S/C9H11BrO/c1-3-11-8-4-5-9(10)7(2)6-8/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br1O1
Molecular Weight 214.0
AlogP 3.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68155-69-1
NORMAN SUSDAT
PubChem 109666
ChemSpider 98558.0