TRISODIUM 3-[[4-[[[[2-METHOXY-4-[(3-SULPHONATOPHENYL)AZO]PHENYL]AMINO]CARBONYL]AMINO]-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889699

Structure

InChI Key ANYFCNHZKDSDER-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])C(=C1)C)NC4=CC=C(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])C=C4OC
InChI
InChI=1/C31H26N6O11S3.3Na/c1-18-13-19(9-11-26(18)37-36-22-15-25-24(30(17-22)51(45,46)47)7-4-8-29(25)50(42,43)44)32-31(38)33-27-12-10-21(16-28(27)48-2)35-34-20-5-3-6-23(14-20)49(39,40)41;;;/h3-17H,1-2H3,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N6O11S3
Molecular Weight 820.03
AlogP -3.49
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 274.89
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 28706-19-6
NORMAN SUSDAT
CONTENTS