TRISODIUM 2-[[6-[(5-CHLORO-2,6-DIFLUOROPYRIMIDIN-4-YL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]TOLUENE-2,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10890297

Structure

InChI Key YWQJSHPJURCCBV-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC=4N=C(F)N=C(F)C4Cl)(C(C1)C)S(=O)(=O)[O-]
InChI
InChI=1/C21H16ClF2N5O10S3.3Na/c1-9-6-12(40(31,32)33)4-5-21(9,42(37,38)39)29-28-16-14(41(34,35)36)8-10-7-11(2-3-13(10)17(16)30)25-19-15(22)18(23)26-20(24)27-19;;;/h2-9,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16ClF2N5O10S3
Molecular Weight 732.92
AlogP -6.4
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 254.36
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 72829-28-8
NORMAN SUSDAT
CONTENTS