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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00889534

Structure

InChI Key GOTIAHMNOFMRFT-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(N)C=2C(C1)=CC(=C(N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(=C4)C)C2O)S(=O)(=O)[O-]
InChI
InChI=1/C34H28N6O11S3.3Na/c1-16-9-18(3-7-26(16)37-39-31-28(53(46,47)48)13-20-11-22(35)5-6-24(20)33(31)41)19-4-8-27(17(2)10-19)38-40-32-29(54(49,50)51)14-21-12-23(52(43,44)45)15-25(36)30(21)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 C34H28N6O11S3
Molecular Weight 858.04
AlogP -3.17
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 313.54
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 6420-22-0
NORMAN SUSDAT
CONTENTS