DISODIUM 4-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-4'-[(2,5,6-TRICHLOROPYRIMIDIN-4-YL)AMINO][1,1'-BIPHENYL]-3-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20890187

Structure

InChI Key WSUXMBNHGJJTFJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC(=CC2S(=O)(=O)[O-])C3=CC=C(C=C3)NC=4N=C(Cl)N=C(Cl)C4Cl)C5=CC=C(C=C5)S(=O)(=O)[O-]
InChI
InChI=1/C26H18Cl3N7O7S2.2Na/c1-13-22(25(37)36(35-13)17-7-9-18(10-8-17)44(38,39)40)34-33-19-11-4-15(12-20(19)45(41,42)43)14-2-5-16(6-3-14)30-24-21(27)23(28)31-26(29)32-24;;/h2-12,22H,1H3,(H,30,31,32)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H18Cl3N7O7S2
Molecular Weight 752.94
AlogP -0.46
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 209.6
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 72139-23-2
NORMAN SUSDAT
PubChem 166230
CONTENTS