Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 295D5VM0AP
EPA CompTox DTXSID50185457

Structure

InChI Key UGBJRYUNSXFPOX-UHFFFAOYSA-N
Smiles COc1cc(C=O)cc(OC)c1Br
InChI
InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/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 31558-40-4
NORMAN SUSDAT
FDA SRS 295D5VM0AP
PubChem 3015579
ChemSpider 510905.0