DISODIUM 4-[3-(4,5-DICHLORO-2-METHYLPHENYL)-4,5-DIHYDRO-1-[4-[(2-HYDROXYETHYL)SULPHONYL]PHENYL]-1H-PYRAZOL-5-YL]BENZENE-1,3-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50915650

Structure

InChI Key MRFHZEPMEHLOAQ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(=C1)S(=O)(=O)[O-])C2N(N=C(C=3C=C(Cl)C(Cl)=CC3C)C2)C4=CC=C(C=C4)S(=O)(=O)CCO
InChI
InChI=1/C24H22Cl2N2O9S3.2Na/c1-14-10-20(25)21(26)12-19(14)22-13-23(18-7-6-17(39(32,33)34)11-24(18)40(35,36)37)28(27-22)15-2-4-16(5-3-15)38(30,31)9-8-29;;/h2-7,10-12,23,29H,8-9,13H2,1H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22Cl2N2O9S3
Molecular Weight 691.95
AlogP -2.76
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 184.37
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 94333-46-7
NORMAN SUSDAT
PubChem 11971369
CONTENTS