DISODIUM 5-[[3-(4,5-DICHLORO-6-OXO-6H-PYRIDAZIN-1-YL)-1-OXOPROPYL]AMINO]-2-[[4,5-DIHYDRO-3-METHYL-1-(2-METHYL-4-SULPHONATOPHENYL)-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE

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

Structure

InChI Key NBDZMJBHKDNFTM-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1C(Cl)=C(Cl)C=NN1CCC(=O)NC2=CC=C(N=NC3C(=O)N(N=C3C)C4=CC=C(C=C4C)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-]
InChI
InChI=1/C24H21Cl2N7O9S2.2Na/c1-12-9-15(43(37,38)39)4-6-18(12)33-24(36)22(13(2)31-33)30-29-17-5-3-14(10-19(17)44(40,41)42)28-20(34)7-8-32-23(35)21(26)16(25)11-27-32;;/h3-6,9-11,22H,7-8H2,1-2H3,(H,28,34)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21Cl2N7O9S2
Molecular Weight 728.99
AlogP -3.63
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 239.27
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 85959-07-5
NORMAN SUSDAT
CONTENTS