6,13-DICHLORO-3-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)DISULPHOPHENYL)AMINO)-10-((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)SULPHOPHENYL)AMINO)TRIPHENODIOXAZINE-4,11-DISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90240670

Structure

InChI Key WNTULFIDBUTFBV-UHFFFAOYSA-N
Smiles OS(=O)(=O)C1=C(NC2=C(C3=C(C=C2)N=C2C(Cl)=C4OC5=C(C=CC(NC6=C(C(=C(NC7=NC(Cl)=NC(Cl)=N7)C=C6)S(O)(=O)=O)S(O)(=O)=O)=C5S(O)(=O)=O)N=C4C(Cl)=C2O3)S(O)(=O)=O)C=CC(NC2=NC(Cl)=NC(Cl)=N2)=C1
InChI
InChI=1S/C36H18Cl6N12O17S5/c37-19-22-26(71-24-13(47-22)4-6-15(28(24)74(61,62)63)45-16-7-8-17(48-36-53-33(41)50-34(42)54-36)30(76(67,68)69)29(16)75(64,65)66)20(38)21-25(19)70-23-12(46-21)3-5-14(27(23)73(58,59)60)44-11-2-1-10(9-18(11)72(55,56)57)43-35-51-31(39)49-32(40)52-35/h1-9,44-45H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,43,49,51,52)(H,48,50,53,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H18Cl6N12O17S5
Molecular Weight 1259.76
AlogP 6.14
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 11.0
Polar Surface Area 446.95
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 94133-49-0
NORMAN SUSDAT
PubChem 56841489
ChemSpider 21166835.0
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