DISODIUM 4-AMINO-5-HYDROXY-6-[[4'-[(4-HYDROXYPHENYL)AZO][1,1'-BIPHENYL]-4-YL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7036822

Structure

InChI Key VLFKFKCRUCJVNE-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC=C(C=C4)C=5C=CC(N=NC6=CC=C(O)C=C6)=CC5)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25N8O10S2
Molecular Weight 812.07
AlogP 1.89
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 298.18
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 4335-09-5
NORMAN SUSDAT
CONTENTS