TRISODIUM 2-[[4-[[4-[(4,6-DICHLORO-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 DTXSID90234872

Structure

InChI Key FUGDXAAYCZQYSW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC(=C(N=NC3=CC=C(NC=4N=C(Cl)N=C(Cl)N4)C=5C=CC(=CC35)S(=O)(=O)[O-])C=C2C)C)=C1)S(=O)(=O)[O-]
InChI
InChI=1/C27H20Cl2N8O9S3.3Na/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)(H,30,31,32,33);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20Cl2N8O9S3
Molecular Weight 831.94
AlogP -2.75
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 271.74
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 85631-75-0
NORMAN SUSDAT
PubChem 11970970
CONTENTS