| BioID | bio198623 |
|---|
| Name | REACTIVE BLUE 2 |
|---|
| ChEMBL ID | CHEMBL1160031 |
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| Molecular Formula | C29H20ClN7O11S3 |
|---|
| Molecular Weight | 774.17 |
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| Molecular Weight (Monoisotopic) | 773.0071 |
|---|
| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar81 |
|---|
| Target Name | None |
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| Synonyms | Reactive Blue 2 |
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| Smiles | Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O |
|---|
| Inchi | InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(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) |
|---|
| Inchi Key | JQYMGXZJTCOARG-UHFFFAOYSA-N |
|---|
| Molecular Species | ACID |
|---|
| Targets | 4.0 |
|---|
| Bioactivities | 5.0 |
|---|
| Np Likeness Score | -0.68 |
|---|
| Records Key | ['Cibacron blue(meta)', 'Reactive Blue 2', 'VII', 'Cpd II'] |
|---|
| Records Name | ['(cibacron blue,meta isomer)1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,3,5]triazin-2-ylamino]-3-sulfo-phenylamino}-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid', 'Reactive Blue 2', 'reactive blue 2', '1-amino-4-(4-(4-chloro-6-(3-sulfophenylamino)-1,3,5-triazin-2-ylamino)-3-sulfophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
