TRISODIUM 5-[[4'-[[8-[(2,4-DIAMINOPHENYL)AZO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889558

Structure

InChI Key KORMHKTWOJTCBN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2C)C3=CC=C(N=NC=4C(O)=C5C(N=NC6=CC=C(N)C=C6N)=CC(=CC5=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C(=C3)C)=CC=C1O
InChI
InChI=1/C37H30N8O10S2.3Na/c1-18-11-20(3-7-28(18)41-40-24-6-10-32(46)26(16-24)37(48)49)21-4-8-29(19(2)12-21)42-45-35-33(57(53,54)55)14-22-13-25(56(50,51)52)17-31(34(22)36(35)47)44-43-30-9-5-23(38)15-27(30)39;;;/h3-17,46-47H,38-39H2,1-2H3,(H,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H30N8O10S2
Molecular Weight 876.1
AlogP -2.45
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 321.19
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 6505-12-0
NORMAN SUSDAT
CONTENTS