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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890078

Structure

InChI Key UFFIYJABIVVDGX-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=C6)=C(OC)C5)C3N)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C36H29N7O13S3.3Na/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48;;;/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H29N7O13S3
Molecular Weight 929.04
AlogP -2.09
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 330.7
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 70632-07-4
NORMAN SUSDAT
CONTENTS