TETRASODIUM 2-[[4-CHLORO-6-[[3-[(1-HYDROXY-4-SULPHONATO-2-NAPHTHYL)AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890050

Structure

InChI Key RUQXOAJQMVMBDP-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(=C1)NC=2N=C(Cl)N=C(N2)NC3=CC=C(C(N=NC=4C=C(C=5C=CC=CC5C4O)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C25H18ClN7O13S4.4Na/c26-23-29-24(31-25(30-23)28-16-10-13(47(35,36)37)6-8-19(16)48(38,39)40)27-12-5-7-20(49(41,42)43)17(9-12)32-33-18-11-21(50(44,45)46)14-3-1-2-4-15(14)22(18)34;;;;/h1-11,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,27,28,29,30,31);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18ClN7O13S4
Molecular Weight 874.88
AlogP -10.53
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 342.94
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 70210-18-3
NORMAN SUSDAT
PubChem 116645
CONTENTS