TRISODIUM 3-[[6-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE

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

Structure

InChI Key PGXIHDHBJKQSJW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C=1C=CC=C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])C1
InChI
InChI=1/C27H20ClN7O9S2.3Na/c28-25-30-26(32-27(31-25)35(14-45(39,40)41)19-7-2-1-3-8-19)29-17-9-10-20-16(12-17)13-21(46(42,43)44)22(23(20)36)34-33-18-6-4-5-15(11-18)24(37)38;;;/h1-13,36H,14H2,(H,37,38)(H,39,40,41)(H,42,43,44)(H,29,30,31,32);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20ClN7O9S2
Molecular Weight 750.99
AlogP -5.83
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 253.42
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 85455-56-7
NORMAN SUSDAT
CONTENTS