TRISODIUM 5-AMINO-3-[[4'-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890335

Structure

InChI Key DURNEGVWCIRANQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(N)=C2C(O)=C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(OC)=C4)C(=CC2=C1)S(=O)(=O)[O-]
InChI
InChI=1/C34H28N6O13S3.3Na/c1-52-26-11-16(3-7-24(26)37-39-31-28(55(46,47)48)13-18-9-20(35)5-6-22(18)33(31)41)17-4-8-25(27(12-17)53-2)38-40-32-29(56(49,50)51)14-19-10-21(54(43,44)45)15-23(36)30(19)34(32)42;;;/h3-15,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28N6O13S3
Molecular Weight 890.03
AlogP -3.77
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 332.0
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 73287-56-6
NORMAN SUSDAT
CONTENTS