4-[[4-[[(3,6-DICHLOROPYRIDAZIN-4-YL)CARBONYL]AMINO]-2-SULPHOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHOPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70887360

Structure

InChI Key QMDPJAHMESDXOK-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)O)NC(=O)C3=CC(Cl)=NN=C3Cl)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1/C21H13Cl2N7O10S2/c22-15-8-12(18(23)28-26-15)19(31)24-9-1-6-13(14(7-9)42(38,39)40)25-27-16-17(21(33)34)29-30(20(16)32)10-2-4-11(5-3-10)41(35,36)37/h1-8,16H,(H,24,31)(H,33,34)(H,35,36,37)(H,38,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H13Cl2N7O10S2
Molecular Weight 656.95
AlogP 2.85
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 261.8
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 68399-88-2
NORMAN SUSDAT
PubChem 110140
CONTENTS