DISODIUM 2-[4-[[4-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]PHENYL]AZO]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60890186

Structure

InChI Key NGHBKVPQCGDWEU-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC=C(C=C2)NC=3N=C(F)N=C(F)C3Cl)C4=CC(=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C20H14ClF2N7O7S2.2Na/c1-9-16(19(31)30(29-9)13-8-12(38(32,33)34)6-7-14(13)39(35,36)37)28-27-11-4-2-10(3-5-11)24-18-15(21)17(22)25-20(23)26-18;;/h2-8,16H,1H3,(H,24,25,26)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14ClF2N7O7S2
Molecular Weight 644.97
AlogP -3.16
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 209.6
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 72139-22-1
NORMAN SUSDAT
PubChem 174928
CONTENTS