Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30203325

Structure

InChI Key SKRSSNLRBLWLCE-UHFFFAOYSA-N
Smiles COc1cccc2c1ccc(Br)c2
InChI
InChI=1S/C11H9BrO/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Br1O1
Molecular Weight 235.98
AlogP 3.61
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54828-63-6
NORMAN SUSDAT
PubChem 3016918
ChemSpider 2284766.0