TRISODIUM 2-((4-((4-((4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-7-SULPHONATO-1-NAPHTHYL)AZO)-2,5-DIMETHYLPHENYL)AZO)BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30218914

Structure

InChI Key XFRZWXOONUINSL-DKZBWMTHSA-K
Smiles [Na+].[Na+].[Na+].Cc1cc(N=Nc2c(ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(N)n2)c2c1cc(cc2)S(=O)(=O)[O-]
InChI
InChI=1S/C27H22ClN9O9S3/c1-13-10-22(36-37-23-12-16(48(41,42)43)4-8-24(23)49(44,45)46)14(2)9-21(13)35-34-20-7-6-19(30-27-32-25(28)31-26(29)33-27)17-5-3-15(11-18(17)20)47(38,39)40/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33)/b35-34+,37-36-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22Cl1N9O9S3
Molecular Weight 747.04
AlogP 6.02
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 290.0
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 68806-24-6
NORMAN SUSDAT
ChemSpider 10143939.0
CONTENTS