DISODIUM 4,4'-BIS[(4-METHOXY-6-PHENOXY-1,3,5-TRIAZIN-2-YL)AMINO]STILBENE-2,2'-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889477

Structure

InChI Key QOUSWCXOGQNVHK-QDBORUFSSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)OC)OC=4C=CC=CC4)NC=5N=C(N=C(N5)OC)OC=6C=CC=CC6
InChI
InChI=1/C34H28N8O10S2.2Na/c1-49-31-37-29(39-33(41-31)51-25-9-5-3-6-10-25)35-23-17-15-21(27(19-23)53(43,44)45)13-14-22-16-18-24(20-28(22)54(46,47)48)36-30-38-32(50-2)42-34(40-30)52-26-11-7-4-8-12-26;;/h3-20H,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H28N8O10S2
Molecular Weight 816.1
AlogP -2.02
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 259.18
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 3827-17-6
NORMAN SUSDAT
CONTENTS