OCTASODIUM 2,2'-[(2,2'-DISULPHONATO[1,1'-BIPHENYL]-4,4'-DIYL)BIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(1-HYDROXY-3-SULPHONATONAPHTHALENE-6,2-DIYL)AZO]]BISNAPHTHALENE-1,5-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00893611

Structure

InChI Key ZONNZHBNEGFXSA-UHFFFAOYSA-F
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC5=NC(Cl)=NC(=N5)NC6=CC=C(C7=CC=C(C=C7S(=O)(=O)[O-])NC=8N=C(Cl)N=C(N8)NC=9C=CC=%10C(C9)=CC(=C(N=NC%11=CC=C%12C(C=CC=C%12S(=O)(=O)[O-])=C%11S(=O)(=O)[O-])C%10O)S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-])C2S(=O)(=O)[O-]
InChI
InChI=1/C58H38Cl2N14O26S8.8Na/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82;;;;;;;;/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;;;/q;8*+1/p-8

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H38Cl2N14O26S8
Molecular Weight 1847.78
AlogP -17.61
Hydrogen Bond Acceptor 36.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 19.0
Polar Surface Area 679.42
Heavy Atoms 116.0

Cross References

Resources Reference
CAS NUMBER 68110-30-5
NORMAN SUSDAT
CONTENTS