IBD Research Resource Center

BioID	bio198862
Name	RB 2
ChEMBL ID	CHEMBL223344
Molecular Formula	C29H17ClN7Na3O11S3
Molecular Weight	840.12
Molecular Weight (Monoisotopic)	773.0071
Type	Small molecule
Max Phase	--
Target ID	Tar81
Target Name	None
Synonyms	Reactive Blue-2
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.[Na+].[Na+].[Na+]
Inchi	InChI=1S/C29H20ClN7O11S3.3Na/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);;;/q;3*+1/p-3
Inchi Key	VZPXDCIISFTYOM-UHFFFAOYSA-K
Molecular Species	ACID
Targets	23.0
Bioactivities	57.0
Np Likeness Score	-0.68
Records Key	['Reactive Blue 2', '2', 'RB2', '1, RB-2', '6, RB 2', '2, RB-2', 'NCGC00094336-01', '4, RB-2', '2; RB-2', '49']
Records Name	['Reactive Blue 2', 'reactive blue 2', 'reactive blue 2', 'sodium 1-amino-4-(4-(4-chloro-6-(3-sulfonatophenylamino)-1,3,5-triazin-2-ylamino)-3-sulfonatophenylamino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate', 'reactive blue 2', 'Reactive Blue-2', 'Reactive Blue 2', 'reactive blue 2', 'Reactive Blue 2', 'trisodium 1-amino-4-{[4-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate']
Withdrawn Flag	False
Orphan	-1