TRISODIUM 4-[[4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890272

Structure

InChI Key RJGNVZNQMMHZLS-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)[O-])NC(=O)C=3C=CC4=NC(Cl)=C(Cl)N=C4C3)C5=CC=C(C=C5)S(=O)(=O)[O-]
InChI
InChI=1/C25H15Cl2N7O10S2.3Na/c26-21-22(27)30-17-9-11(1-7-15(17)29-21)23(35)28-12-2-8-16(18(10-12)46(42,43)44)31-32-19-20(25(37)38)33-34(24(19)36)13-3-5-14(6-4-13)45(39,40)41;;;/h1-10,19H,(H,28,35)(H,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H15Cl2N7O10S2
Molecular Weight 772.92
AlogP -7.86
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 270.29
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 75199-00-7
NORMAN SUSDAT
PubChem 166457
CONTENTS