CHEBI:63836 - bromosulfophthalein

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ChEBI Name bromosulfophthalein
ChEBI ID CHEBI:63836
Definition An organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H10Br4O10S2
Net Charge 0
Average Mass 794.03300
Monoisotopic Mass 789.64489
InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)
InChIKey OHTXTCNTQJFRIG-UHFFFAOYSA-N
SMILES Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O
Roles Classification
Application(s): dye

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ChEBI Ontology
Outgoing bromosulfophthalein (CHEBI:63836) has functional parent 2-benzofuran-1(3H)-one (CHEBI:38085)
bromosulfophthalein (CHEBI:63836) has role dye (CHEBI:37958)
bromosulfophthalein (CHEBI:63836) is a 2-benzofurans (CHEBI:38831)
bromosulfophthalein (CHEBI:63836) is a organobromine compound (CHEBI:37141)
bromosulfophthalein (CHEBI:63836) is a organosulfonic acid (CHEBI:33551)
bromosulfophthalein (CHEBI:63836) is a phenols (CHEBI:33853)
bromosulfophthalein (CHEBI:63836) is conjugate acid of bromosulfophthalein(2−) (CHEBI:63832)
Incoming bromosulfophthalein(2−) (CHEBI:63832) is conjugate base of bromosulfophthalein (CHEBI:63836)
IUPAC Name
3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonic acid)
Synonyms Sources
4,5,6,7-tetrabromo-3',3''-disulfophenolphthalein ChemIDplus
Sulphobromophthalein ChemIDplus
Manual Xrefs Databases
2531 DrugCentral
BSP PDBeChem
C11363 KEGG COMPOUND
D08548 KEGG DRUG
View more database links
Registry Numbers Types Sources
297-83-6 CAS Registry Number ChemIDplus
380936 Reaxys Registry Number Reaxys
Last Modified
22 February 2017