2-((4-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULPHO-1-NAPHTHYL)AZO)-2,5-DIMETHYLPHENYL)AZO)BENZENE-1,4-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90240231

Structure

InChI Key YYMOTGDYOPIKIR-XGMUGIETSA-N
Smiles Cc1cc(N=Nc2c(ccc(c2)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(Cl)n2)c2c(cccc12)S(=O)(=O)O
InChI
InChI=1S/C27H20Cl2N8O9S3/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,30,31,32,33)/b35-34+,37-36-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20Cl2N8O9S3
Molecular Weight 765.99
AlogP 6.68
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 266.48
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 94021-17-7
NORMAN SUSDAT
ChemSpider 143293.0
CONTENTS