Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:07:23 UTC
Update Date2022-08-31 06:42:59 UTC
Metabolite IDMMDBc0017824
Metabolite Identification
Common Name4,6,4’,6’-Tetrabromo-3,3’-dihydroxy-5,5’-dimethyldiphenyl ether
Description4,6,4',6'-Tetrabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl ether belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group. Based on a literature review very few articles have been published on 4,6,4',6'-Tetrabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl ether.
Structure
SynonymsNot Available
Molecular FormulaC14H10Br4O3
Average Mass545.847
Monoisotopic Mass541.736346
IUPAC Name2,4-dibromo-5-(2,4-dibromo-5-hydroxy-3-methylphenoxy)-3-methylphenol
Traditional Name2,4-dibromo-5-(2,4-dibromo-5-hydroxy-3-methylphenoxy)-3-methylphenol
CAS Registry NumberNot Available
SMILES
CC1=C(Br)C(O)=CC(OC2=C(Br)C(C)=C(Br)C(O)=C2)=C1Br
InChI Identifier
InChI=1S/C14H10Br4O3/c1-5-11(15)7(19)3-9(13(5)17)21-10-4-8(20)12(16)6(2)14(10)18/h3-4,19-20H,1-2H3
InChI KeyIZCKAIWTJWFNEI-UHFFFAOYSA-N