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CHEBI:60890 - 5,5'-dibromo-BAPTA

ChEBI IDCHEBI:60890
ChEBI Name5,5'-dibromo-BAPTA
Stars
DefinitionA polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'.
Last Modified5 January 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC22H22Br2N2O10
Net Charge0
Average Mass634.230
Monoisotopic Mass631.96412
SMILESO=C(O)CN(CC(=O)O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyKCTRRYZOCJDOTC-UHFFFAOYSA-N
Roles Classification
Chemical Roles:
chelator  A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
5,5'-dibromo-BAPTA (CHEBI:60890) has functional parent BAPTA (CHEBI:60888)
5,5'-dibromo-BAPTA (CHEBI:60890) has role chelator (CHEBI:38161)
5,5'-dibromo-BAPTA (CHEBI:60890) is a polyamino carboxylic acid (CHEBI:60892)
IUPAC Name 
2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-bromo-2,1-phenylene)nitrilo]}tetraacetic acid
Synonyms  Source
1,2-Bis(2-bis(2-amino-5-bromophenoxy)ethane)-N,N,N',N'-tetraacetic acidChemIDplus
N,N'-(1,2-ethanediylbis(oxy(4-bromo-2,1-phenylene)))bis(N-(carboxymethyl))glycineChemIDplus
5,5'-Dibromo-1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acidChemIDplus
Dibromo-baptaChemIDplus
(1,2-Bis(2-bis)(carboxymethyl)amino-5-bromophenoxy)ethaneChemIDplus
Br2-BAPTAChEBI
Registry NumbersSources
Reaxys:10221954Reaxys
CAS:111248-72-7ChemIDplus