Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6CPY647AHD
EPA CompTox DTXSID40219699

Structure

InChI Key ICVODPFGWCUVJC-UHFFFAOYSA-N
Smiles COc1c(OC)c(Br)cc(C=O)c1
InChI
InChI=1S/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br1O3
Molecular Weight 243.97
AlogP 2.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6948-30-7
NORMAN SUSDAT
FDA SRS 6CPY647AHD
PubChem 81379
ChemSpider 73427.0