DISODIUM 2-[[6-[[6-ANILINO-4-[4-SULPHAMOYLPHENYL]-1,3,5-TRIAZIN-2-YL]AMINO]-2-NAPHTHYL]AZO]-5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60240142

Structure

InChI Key XMVJTZYIJLZZEH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C=CC4=CC(=CC=C4C3)NC5=NC(=NC(=N5)C=6C=CC(=CC6)S(=O)(=O)N)NC=7C=CC=CC7)C(=C2)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C37H28N10O8S3.2Na/c38-56(48,49)31-15-8-23(9-16-31)35-41-36(39-26-4-2-1-3-5-26)43-37(42-35)40-28-10-6-25-21-29(11-7-24(25)20-28)46-47-33-19-14-30(22-34(33)58(53,54)55)45-44-27-12-17-32(18-13-27)57(50,51)52;;/h1-22H,(H2,38,48,49)(H,50,51,52)(H,53,54,55)(H2,39,40,41,42,43);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H28N10O8S3
Molecular Weight 880.09
AlogP 2.13
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 290.95
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 93982-55-9
NORMAN SUSDAT
CONTENTS