Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5JG6HF8BMB
EPA CompTox DTXSID90181256

Structure

InChI Key XAOOZMATJDXDQJ-UHFFFAOYSA-N
Smiles COc1cc(Br)cc(OC)c1OC
InChI
InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br1O3
Molecular Weight 245.99
AlogP 2.47
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 27.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2675-79-8
NORMAN SUSDAT
FDA SRS 5JG6HF8BMB
PubChem 75885
ChemSpider 68390.0