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

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890406

Structure

InChI Key IZALFJAIUFACHU-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC5=NC(Cl)=NC(=N5)N(C=6C=CC=CC6)CC)S(=O)(=O)[O-]
InChI
InChI=1/C31H24ClN7O10S3.3Na/c1-2-39(19-9-4-3-5-10-19)31-35-29(32)34-30(36-31)33-23-16-20(50(41,42)43)14-18-15-24(51(44,45)46)26(27(40)25(18)23)38-37-22-13-12-17-8-6-7-11-21(17)28(22)52(47,48)49;;;/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24ClN7O10S3
Molecular Weight 850.99
AlogP -4.29
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 273.72
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 84045-65-8
NORMAN SUSDAT
CONTENTS