DISODIUM 5,5'-[SULPHONYLBIS(3,1-PHENYLENEAZO)]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890069

Structure

InChI Key ZKNJKWWEUXLGNN-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=CC(=C3)S(=O)(=O)C=4C=CC=C(N=NC5=C(N)C=CC6=CC(=CC(O)=C65)S(=O)(=O)[O-])C4)=C1
InChI
InChI=1/C32H24N6O10S3.2Na/c33-25-9-7-17-11-23(50(43,44)45)15-27(39)29(17)31(25)37-35-19-3-1-5-21(13-19)49(41,42)22-6-2-4-20(14-22)36-38-32-26(34)10-8-18-12-24(51(46,47)48)16-28(40)30(18)32;;/h1-16,39-40H,33-34H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H24N6O10S3
Molecular Weight 792.04
AlogP -0.53
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 290.48
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 70210-45-6
NORMAN SUSDAT
PubChem 172498
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