TRISODIUM 4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHOXY-5-METHYL-4-SULPHONATOPHENYL)AZO]-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00889892

Structure

InChI Key GIBSJSZTFKBVPK-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-])NC=4C=CC=5C(C4)=CC(=C(N=NC=6C=C(C(=CC6OC)S(=O)(=O)[O-])C)C5O)S(=O)(=O)[O-]
InChI
InChI=1/C36H30N6O14S3.3Na/c1-18-12-26(28(56-3)17-29(18)57(46,47)48)40-42-33-31(59(52,53)54)16-20-14-22(9-11-24(20)35(33)44)38-36(45)37-21-8-10-23-19(13-21)15-30(58(49,50)51)32(34(23)43)41-39-25-6-4-5-7-27(25)55-2;;;/h4-17,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H30N6O14S3
Molecular Weight 932.04
AlogP -2.65
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 321.09
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 67923-63-1
NORMAN SUSDAT
CONTENTS