| Name： | DIRECT BLACK 91 |
| CAS： | 6739-62-4 |
| Synonyms： | BENZO CUPROLBLACK RLW ; TRISODIUM 2-[[2-AMINO-6-[[4'-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-7-SULPHONATO-1-NAPHTHYL]AZO]-5-NITROBENZOATE ; DIRECT BLACK 91 ; CI DIRECT BLACK 91 |
| MDL.： | MFCD00231280 |
| H bond acceptor： | 21 |
| H bond donor： | 3 |
| Smile： | COc1cc(ccc1/N=N/c2ccc(c(c2)C(=O)[O-])O)c3ccc(c(c3)OC)/N=N/c4c(cc5c(c4O)ccc(c5/N=N/c6ccc(cc6C(=O)[O-])[N+](=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| InChi： | InChI=1S/C38H28N8O13S.3Na/c1-58-31-13-18(3-9-28(31)42-40-20-5-12-30(47)25(15-20)38(51)52)19-4-10-29(32(14-19)59-2)43-45-35-33(60(55,56)57)17-23-22(36(35)48)7-8-26(39)34(23)44-41-27-11-6-21(46(53)54)16-24(27)37(49)50;;;/h3-17,47-48H,39H2,1-2H3,(H,49,50)(H,51,52)(H,55,56,57);;;/q;3*+1/p-3/b42-40+,44-41+,45-43+;;; |
| InChiKey： | InChIKey=QVYIFFPJPCUTHF-DTPVEEBPSA-K |
DIRECT BLACK 91
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