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CHEBI:59055 - (S)-1-(4-bromoacetamidobenzyl)EDTA

ChEBI IDCHEBI:59055
ChEBI Name(S)-1-(4-bromoacetamidobenzyl)EDTA
Stars
ASCII Name(S)-1-(4-bromoacetamidobenzyl)EDTA
DefinitionA tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration.
Last Modified28 March 2011
DownloadsMolfile
FormulaC19H24BrN3O9
Net Charge0
Average Mass518.317
Monoisotopic Mass517.06959
SMILESO=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1
InChIKeyVOQPQBGCWBEYEV-AWEZNQCLSA-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 acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(S)-1-(4-bromoacetamidobenzyl)EDTA (CHEBI:59055) has role chelator (CHEBI:38161)
(S)-1-(4-bromoacetamidobenzyl)EDTA (CHEBI:59055) is a tetracarboxylic acid (CHEBI:35742)
IUPAC Name 
2,2',2'',2'''-{[(2S)-3-{4-[(bromoacetyl)amino]phenyl}propane-1,2-diyl]dinitrilo}tetraacetic acid
Synonyms  Source
Fe-BABESUBMITTER
2-[[(2S)-1-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl] propan-2-yl]-(carboxymethyl)amino]acetic acidChEBI
1-(para-Bromoacetamidobenzyl)edtaChemIDplus
N-4-(2,3-Bis(bis(carboxymethyl)amino)propyl)phenyl bromoacetamideChemIDplus
Registry NumbersSources
Beilstein:7236603Beilstein
CAS:81677-64-7ChemIDplus