TETRASODIUM 2-[[8-[[4-[(4-CHLOROPHENYL)AMINO]-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890098

Structure

InChI Key UTIYORRFGQOXTE-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C4C(C=CC=C4S(=O)(=O)[O-])=C3S(=O)(=O)[O-])C(O)=C2C(=C1)NC=5N=C(F)N=C(N5)NC6=CC=C(Cl)C=C6)S(=O)(=O)[O-]
InChI
InChI=1/C29H19ClFN7O13S4.4Na/c30-14-4-6-15(7-5-14)32-28-34-27(31)35-29(36-28)33-20-12-16(52(40,41)42)10-13-11-22(54(46,47)48)24(25(39)23(13)20)38-37-19-9-8-17-18(26(19)55(49,50)51)2-1-3-21(17)53(43,44)45;;;;/h1-12,39H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H19ClFN7O13S4
Molecular Weight 942.89
AlogP -8.66
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 339.71
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 70833-54-4
NORMAN SUSDAT
CONTENTS