DISODIUM 4-[[3-[[1-(2-CHLORO-5-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZOYL]AMINO]-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 DTXSID80890345

Structure

InChI Key KKZFYAXJSKXATG-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C=C1S(=O)(=O)[O-])C=2C=CC(=CC2)NC=3N=C(Cl)N=C(Cl)C3Cl)C=4C=CC=C(N=NC5C(=O)N(N=C5C)C6=CC(=CC=C6Cl)S(=O)(=O)[O-])C4
InChI
InChI=1/C33H22Cl4N8O8S2.2Na/c1-16-28(32(47)45(44-16)25-15-22(54(48,49)50)10-11-23(25)34)43-42-21-4-2-3-19(13-21)31(46)39-24-12-7-18(14-26(24)55(51,52)53)17-5-8-20(9-6-17)38-30-27(35)29(36)40-33(37)41-30;;/h2-15,28H,1H3,(H,39,46)(H,38,40,41)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H22Cl4N8O8S2
Molecular Weight 905.94
AlogP 0.97
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 242.19
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 74186-18-8
NORMAN SUSDAT
PubChem 166438
CONTENTS