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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889969

Structure

InChI Key SACZVYJIBHJNEN-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=C4C)C=5C=CC(N=NC6=CC=C(O)C=C6O)=C(C5)C)C3N)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C36H29N7O12S3.3Na/c1-18-13-20(3-10-26(18)39-41-28-12-7-24(44)17-29(28)45)21-4-11-27(19(2)14-21)40-42-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)37)43-38-23-5-8-25(9-6-23)56(47,48)49;;;/h3-17,44-46H,37H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N7O12S3
Molecular Weight 913.05
AlogP -2.08
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 332.47
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 68318-35-4
NORMAN SUSDAT
PubChem 135853505
CONTENTS