TETRASODIUM 4-AMINO-6-[[5-[[4-[(3-CHLOROPHENYL)AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXY-3-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10889944

Structure

InChI Key WZUCQNILFJNWEO-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(N)=C3C(C=C(C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(F)N=C(N5)NC=6C=CC=C(Cl)C6)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])C=C1
InChI
InChI=1/C31H22ClFN10O13S4.4Na/c32-15-2-1-3-17(12-15)35-30-37-29(33)38-31(39-30)36-18-6-9-21(58(48,49)50)20(13-18)41-43-27-23(60(54,55)56)11-14-10-22(59(51,52)53)26(25(34)24(14)28(27)44)42-40-16-4-7-19(8-5-16)57(45,46)47;;;;/h1-13,44H,34H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H2,35,36,37,38,39);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H22ClFN10O13S4
Molecular Weight 1011.92
AlogP -8.39
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 393.68
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 70528-89-1
NORMAN SUSDAT
CONTENTS