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CHEBI:82302 - CI Acid red 114

Default Structure
ChEBI IDCHEBI:82302
ChEBI NameCI Acid red 114
Stars
DownloadsMolfile
FormulaC37H28N4O10S3.2Na
Net Charge0
Average Mass830.830
Monoisotopic Mass830.07629
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N\c5c(O)ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c56)c(C)c4)cc3C)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40-;;
InChIKeyHNBQFKZSMFFZQY-WDINFOTDSA-L
ChEBI Ontology
Outgoing Relation(s)
CI Acid red 114 (CHEBI:82302) is a organic molecular entity (CHEBI:50860)
Manual XrefsDatabases
C19209KEGG COMPOUND
Registry NumbersSources
CAS:6459-94-5KEGG COMPOUND