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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70889925

Structure

InChI Key WMPOYSDHUBXBPN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])C(OC)=C4)S(=O)(=O)[O-]
InChI
InChI=1/C34H27N5O13S3.3Na/c1-51-27-13-17(3-9-25(27)36-38-31-23-8-6-22(53(42,43)44)12-20(23)16-30(34(31)41)55(48,49)50)18-4-10-26(28(14-18)52-2)37-39-32-29(54(45,46)47)15-19-11-21(35)5-7-24(19)33(32)40;;;/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H27N5O13S3
Molecular Weight 875.02
AlogP -3.35
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 305.98
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 68084-22-0
NORMAN SUSDAT
PubChem 106552
CONTENTS