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

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50240353

Structure

InChI Key UYOWNJSHICAUHQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC(=CC=C1N=NC=2C=C3C(C=CC=C3S(=O)(=O)[O-])=C(C2)S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)[O-])C
InChI
InChI=1/C27H21ClN8O10S3.3Na/c1-14(37)29-22-12-16(31-27-33-25(28)32-26(34-27)30-15-5-8-18(9-6-15)47(38,39)40)7-10-21(22)36-35-17-11-20-19(24(13-17)49(44,45)46)3-2-4-23(20)48(41,42)43;;;/h2-13H,1H3,(H,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,30,31,32,33,34);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H21ClN8O10S3
Molecular Weight 813.97
AlogP -5.52
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 294.87
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 94042-74-7
NORMAN SUSDAT
CONTENTS