TRISODIUM 4-AMINO-3-[[4'-[(2-AMINO-4-HYDROXYPHENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50890079

Structure

InChI Key ZRUCDQANWKQELY-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(C=C4OC)C=5C=CC(N=NC6=CC=C(O)C=C6N)=C(OC)C5)C3N)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C36H30N8O13S3.3Na/c1-56-28-13-18(3-10-26(28)41-40-25-12-7-22(45)17-24(25)37)19-4-11-27(29(14-19)57-2)42-43-34-30(59(50,51)52)15-20-16-31(60(53,54)55)35(36(46)32(20)33(34)38)44-39-21-5-8-23(9-6-21)58(47,48)49;;;/h3-17,45-46H,37-38H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H30N8O13S3
Molecular Weight 944.06
AlogP -2.51
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 356.72
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 70632-08-5
NORMAN SUSDAT
CONTENTS