TETRASODIUM 2-[[8-[[4-CHLORO-6-[[4-(6-METHYL-7-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3,6-DISULPHONATO-2-NAPHTHYL]AZO]BENZOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60889994

Structure

InChI Key HMGBQRTWANMSHV-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1N=NC=2C(O)=C3C(C=C(C=C3NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)C6=NC=7C=CC(=C(C7S6)S(=O)(=O)[O-])C)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-]
InChI
InChI=1/C34H23ClN8O12S4.4Na/c1-15-6-11-22-28(29(15)59(53,54)55)56-30(37-22)16-7-9-18(10-8-16)36-33-39-32(35)40-34(41-33)38-23-14-19(57(47,48)49)12-17-13-24(58(50,51)52)26(27(44)25(17)23)43-42-21-5-3-2-4-20(21)31(45)46;;;;/h2-14,44H,1H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,36,38,39,40,41);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H23ClN8O12S4
Molecular Weight 985.93
AlogP -7.9
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 335.53
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 70209-93-7
NORMAN SUSDAT
CONTENTS