Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50183291

Structure

InChI Key PGUDBLNEUOQDEB-UHFFFAOYSA-N
Smiles CCCC(=O)Oc1ccc(Br)cc1
InChI
InChI=1S/C10H11BrO2/c1-2-3-10(12)13-9-6-4-8(11)5-7-9/h4-7H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Br1O2
Molecular Weight 241.99
AlogP 3.15
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 29052-06-0
NORMAN SUSDAT
PubChem 96107
ChemSpider 86752.0