TETRASODIUM 5-(BENZOYLAMINO)-3-[[5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889391

Structure

InChI Key NUZJNUDPZLPKAR-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6
InChI
InChI=1/C32H23ClN8O14S4.4Na/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16;;;;/h1-15,42H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23ClN8O14S4
Molecular Weight 993.92
AlogP -9.17
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 372.3
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 17681-50-4
NORMAN SUSDAT
CONTENTS