TRISODIUM 5-[[4-CHLORO-6-(METHYLPHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(1-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890284

Structure

InChI Key WPUIWMHDFJHKBE-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC5=NC(Cl)=NC(=N5)N(C=6C=CC=CC6)C)S(=O)(=O)[O-]
InChI
InChI=1/C30H22ClN7O10S3.3Na/c1-38(18-8-3-2-4-9-18)30-34-28(31)33-29(35-30)32-22-15-19(49(40,41)42)13-17-14-23(50(43,44)45)25(26(39)24(17)22)37-36-21-12-11-16-7-5-6-10-20(16)27(21)51(46,47)48;;;/h2-15,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,32,33,34,35);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22ClN7O10S3
Molecular Weight 836.97
AlogP -4.68
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 273.72
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 73297-02-6
NORMAN SUSDAT
CONTENTS