TRISODIUM 2-[4-[2-[4-[[1-[[(2-METHOXYPHENYL)AMINO]CARBONYL]-2-OXOPROPYL]AZO]-2-SULPHONATOPHENYL]VINYL]-3-SULPHONATOPHENYL]-2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889816

Structure

InChI Key ZLYCTBKZFLWFEV-FBFWOGEFSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC=1C=CC=CC1OC)C(N=NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])C(=O)C
InChI
InChI=1/C35H28N6O12S3.3Na/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41;;;/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H28N6O12S3
Molecular Weight 886.04
AlogP -5.05
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 285.92
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 63543-86-2
NORMAN SUSDAT
CONTENTS