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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890180

Structure

InChI Key QVDFDCWLEKWNMS-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC(=O)C=3C=CC4=NC(Cl)=C(Cl)N=C4C3)C5=CC=C(C=C5C)S(=O)(=O)[O-]
InChI
InChI=1/C26H17Cl2N7O10S2.3Na/c1-11-8-14(46(40,41)42)4-6-18(11)35-25(37)20(21(34-35)26(38)39)33-32-17-10-13(3-7-19(17)47(43,44)45)29-24(36)12-2-5-15-16(9-12)31-23(28)22(27)30-15;;;/h2-10,20H,1H3,(H,29,36)(H,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17Cl2N7O10S2
Molecular Weight 786.93
AlogP -7.55
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 270.29
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 72139-14-1
NORMAN SUSDAT
PubChem 155702
CONTENTS