TRISODIUM 4-[[6-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-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 DTXSID70890137

Structure

InChI Key ZPWPJMWIZFCCCJ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(C(=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)C)S(=O)(=O)[O-])C
InChI
InChI=1/C27H22ClN7O10S3.3Na/c1-14-10-21(47(40,41)42)19(13-20(14)46(37,38)39)33-34-23-22(48(43,44)45)12-15-11-16(8-9-18(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)17-6-4-3-5-7-17;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22ClN7O10S3
Molecular Weight 800.97
AlogP -4.95
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 270.49
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 71257-86-8
NORMAN SUSDAT
PubChem 172768
CONTENTS