DISODIUM 6-AMINO-3-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00889857

Structure

InChI Key RMORXXXTMIPMAX-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC=C(N)C=C2C(O)=C1N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(=C4)C
InChI
InChI=1/C34H28N6O8S2.2Na/c1-17-11-19(4-9-27(17)37-39-31-30(50(46,47)48)15-22-13-23(35)7-8-25(22)33(31)41)20-5-10-28(18(2)12-20)38-40-32-29(49(43,44)45)14-21-3-6-24(36)16-26(21)34(32)42;;/h3-16,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28N6O8S2
Molecular Weight 756.1
AlogP 0.92
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 256.34
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 66214-52-6
NORMAN SUSDAT
CONTENTS