EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:61311 - Reactive Blue 5

ChEBI IDCHEBI:61311
ChEBI NameReactive Blue 5
Stars
DefinitionAnthraquinone 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.
Last Modified11 February 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC29H20ClN7O11S3
Net Charge0
Average Mass774.171
Monoisotopic Mass773.00715
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=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)
InChIKeyNSDSIQGBHACTLY-UHFFFAOYSA-N
Roles Classification
Application:
dye 
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
R. blue 5ChEBI
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 acidJCBN
RB5ChEBI
Registry NumbersSources
Reaxys:6997271Reaxys
Citations