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

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40890068

Structure

InChI Key MWHRVUBZKLHQSM-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)N(C=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-])C
InChI
InChI=1/C26H20ClN7O10S3.3Na/c1-34(26-30-24(27)29-25(31-26)28-15-6-9-17(10-7-15)45(36,37)38)16-8-11-18-14(12-16)13-21(47(42,43)44)22(23(18)35)33-32-19-4-2-3-5-20(19)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 -5.25
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 270.49
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 70210-43-4
NORMAN SUSDAT
PubChem 172495
CONTENTS