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CHEBI:183839 - Bromocresolgreen

ChEBI IDCHEBI:183839
ChEBI NameBromocresolgreen
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H14Br4O5S
Net Charge0
Average Mass698.021
Monoisotopic Mass693.72954
SMILESCc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
InChIInChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKeyFRPHFZCDPYBUAU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3487) Strain: C57BL [EFO:0005181]
ChEBI Ontology
Outgoing Relation(s)
Bromocresolgreen (CHEBI:183839) is a benzofurans (CHEBI:35259)
IUPAC Name 
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol
Manual XrefsDatabases
D78150KEGG DRUG
6209ChemSpider
Registry NumbersSources
CAS:76-60-8ChemIDplus