DISODIUM 7,7'-[AZOBIS(4,1-PHENYLENECARBONYLIMINO)]BIS[4-HYDROXY-3-[[2-HYDROXY-5-(METHYLSULPHONYL)PHENYL]AZO]NAPHTHALENE-2-SULPHONATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20890061

Structure

InChI Key QCVPKTQGWIBKJI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC(=CC=C3O)S(=O)(=O)C)C2O)S(=O)(=O)[O-])C4=CC=C(N=NC5=CC=C(C=C5)C(=O)NC=6C=CC=7C(C6)=CC(=C(N=NC8=CC(=CC=C8O)S(=O)(=O)C)C7O)S(=O)(=O)[O-])C=C4
InChI
InChI=1/C48H36N8O16S4.2Na/c1-73(63,64)33-13-17-39(57)37(23-33)53-55-43-41(75(67,68)69)21-27-19-31(11-15-35(27)45(43)59)49-47(61)25-3-7-29(8-4-25)51-52-30-9-5-26(6-10-30)48(62)50-32-12-16-36-28(20-32)22-42(76(70,71)72)44(46(36)60)56-54-38-24-34(74(2,65)66)14-18-40(38)58;;/h3-24,57-60H,1-2H3,(H,49,61)(H,50,62)(H,67,68,69)(H,70,71,72);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H36N8O16S4
Molecular Weight 1152.08
AlogP 3.38
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 402.94
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 70210-36-5
NORMAN SUSDAT
CONTENTS