SODIUM 2-[[2-AMINO-8-HYDROXY-6-[(METHYLANILINO)SULPHONYL]-1-NAPHTHYL]AZO]-4-[[4-CHLORO-6-[(2-METHOXYETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70918108

Structure

InChI Key JGJYSCOHNZYRCU-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(N)C=CC3=CC(=CC(O)=C32)S(=O)(=O)NC=4C=CC=CC4C)NC5=NC(Cl)=NC(=N5)NCCOC
InChI
InChI=1/C29H28ClN9O7S2.Na/c1-16-5-3-4-6-21(16)39-47(41,42)19-13-17-7-9-20(31)26(25(17)23(40)15-19)38-37-22-14-18(8-10-24(22)48(43,44)45)33-29-35-27(30)34-28(36-29)32-11-12-46-2;/h3-10,13-15,39-40H,11-12,31H2,1-2H3,(H,43,44,45)(H2,32,33,34,35,36);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28ClN9O7S2
Molecular Weight 735.11
AlogP 0.76
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 252.76
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 93776-59-1
NORMAN SUSDAT
CONTENTS