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CHEBI:63946 - ferrozine free acid

ChEBI IDCHEBI:63946
ChEBI Nameferrozine free acid
Stars
DefinitionAn arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine.
Last Modified20 February 2012
SubmitterSteve
DownloadsMolfile
FormulaC20H14N4O6S2
Net Charge0
Average Mass470.488
Monoisotopic Mass470.03548
SMILESO=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyJFVUMQYWYNDZDK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
ChEBI Ontology
Outgoing Relation(s)
ferrozine free acid (CHEBI:63946) has role iron chelator (CHEBI:38157)
ferrozine free acid (CHEBI:63946) is a 1,2,4-triazines (CHEBI:39410)
ferrozine free acid (CHEBI:63946) is a arenesulfonic acid (CHEBI:33555)
ferrozine free acid (CHEBI:63946) is a pyridines (CHEBI:26421)
ferrozine free acid (CHEBI:63946) is conjugate acid of ferrozine(2−) (CHEBI:63945)
Incoming Relation(s)
ferrozine(2−) (CHEBI:63945) is conjugate base of ferrozine free acid (CHEBI:63946)
IUPAC Name 
4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid
Registry NumbersSources
Reaxys:1190473Reaxys
CAS:32796-55-7ChemIDplus