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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890077

Structure

InChI Key OZSZYYIHCQORMO-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC5=NC(F)=NC(=N5)N(C=6C=CC=CC6)C)C2S(=O)(=O)[O-]
InChI
InChI=1/C30H22FN7O10S3.3Na/c1-38(18-6-3-2-4-7-18)30-34-28(31)33-29(35-30)32-17-10-11-19-16(14-17)15-24(50(43,44)45)25(26(19)39)37-36-22-13-12-20-21(27(22)51(46,47)48)8-5-9-23(20)49(40,41)42;;;/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 C30H22FN7O10S3
Molecular Weight 821.0
AlogP -4.62
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 270.49
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 70571-70-9
NORMAN SUSDAT
CONTENTS