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

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID30890052

Structure

InChI Key JGIGXKSJLSQJGQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C(O)=C2C(=C1)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)C)S(=O)(=O)[O-]
InChI
InChI=1/C26H20ClN7O10S3.3Na/c1-34(15-7-3-2-4-8-15)26-30-24(27)29-25(31-26)28-18-13-16(45(36,37)38)11-14-12-20(47(42,43)44)22(23(35)21(14)18)33-32-17-9-5-6-10-19(17)46(39,40)41;;;/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20ClN7O10S3
Molecular Weight 786.96
AlogP -5.83
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 273.72
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 70210-20-7
NORMAN SUSDAT
PubChem 160060
CONTENTS