CHEBI:61311 - Reactive Blue 5

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ChEBI Name Reactive Blue 5 ChEBI ID CHEBI:61311 Definition Anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H20ClN7O11S3 Net Charge 0 Average Mass 774.15700 Monoisotopic Mass 773.00715 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37) InChIKey NSDSIQGBHACTLY-UHFFFAOYSA-N SMILES Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O Roles Classification Application(s): dye View more via ChEBI Ontology ChEBI Ontology Outgoing Reactive Blue 5 (CHEBI:61311) has role dye (CHEBI:37958) Reactive Blue 5 (CHEBI:61311) is a anthraquinone (CHEBI:22580) Reactive Blue 5 (CHEBI:61311) is conjugate acid of Reactive Blue 5(3−) (CHEBI:61331) Incoming Reactive Blue 5(3−) (CHEBI:61331) is conjugate base of Reactive Blue 5 (CHEBI:61311) IUPAC Name 1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid Synonyms Sources 1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid JCBN R. blue 5 ChEBI RB5 ChEBI Registry Number Type Source 6997271 Reaxys Registry Number Reaxys Citations Types Sources 19009358 PubMed citation Europe PMC 20495915 PubMed citation Europe PMC Last Modified 11 February 2011