TETRASODIUM 6,13-DICHLORO-3,10-BIS[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]SULPHONATOPHENYL]AMINO]TRIPHENODIOXAZINEDISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID6071790

Structure

InChI Key PBHDZJKUIUNLHC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1NC2=CC=C3N=C4C(Cl)=C5OC=6C=C(NC7=CC=C(C=C7S(=O)(=O)[O-])NC=8N=C(Cl)N=C(Cl)N8)C(=C(C6N=C5C(Cl)=C4OC3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC=9N=C(Cl)N=C(Cl)N9
InChI
InChI=1/C36H18Cl6N12O14S4.4Na/c37-22-25-27(67-18-7-11(1-4-14(18)47-25)43-15-5-2-12(8-20(15)69(55,56)57)44-35-51-31(39)49-32(40)52-35)23(38)26-28(22)68-19-10-17(29(71(61,62)63)30(24(19)48-26)72(64,65)66)46-16-6-3-13(9-21(16)70(58,59)60)45-36-53-33(41)50-34(42)54-36;;;;/h1-10,43,46H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,44,49,51,52)(H,45,50,53,54);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H18Cl6N12O14S4
Molecular Weight 1267.74
AlogP -6.46
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 403.9
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 68867-63-0
NORMAN SUSDAT
CONTENTS