TRISODIUM 2-[(4-CHLORO-6-METHOXY-1,3,5-TRIAZIN-2-YL)AMINO]-5-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]BENZENE-1,4-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50889741

Structure

InChI Key AGFKGCBQQDZVOK-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=C(C(=CC2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OC)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]
InChI
InChI=1/C20H17ClN8O11S3.3Na/c1-9-16(17(30)29(28-9)10-3-5-11(6-4-10)41(31,32)33)27-26-13-8-14(42(34,35)36)12(7-15(13)43(37,38)39)22-19-23-18(21)24-20(25-19)40-2;;;/h3-8,16H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,22,23,24,25);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17ClN8O11S3
Molecular Weight 741.93
AlogP -8.7
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 292.15
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 41973-82-4
NORMAN SUSDAT
PubChem 170597
CONTENTS