TRISODIUM 4,5-DIHYDRO-5-OXO-4-[[4-[[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-1-(4-SULPHONATOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20890203

Structure

InChI Key IRHIDTCUFKGJPA-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]
InChI
InChI=1/C25H21N5O13S3.3Na/c31-23(26-17-2-1-3-20(14-17)44(35,36)13-12-43-46(40,41)42)15-4-6-16(7-5-15)27-28-21-22(25(33)34)29-30(24(21)32)18-8-10-19(11-9-18)45(37,38)39;;;/h1-11,14,21H,12-13H2,(H,26,31)(H,33,34)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N5O13S3
Molecular Weight 760.98
AlogP -9.29
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 284.39
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 72187-36-1
NORMAN SUSDAT
PubChem 166250
CONTENTS