6,13-DICHLORO-3,10-BIS((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 DTXSID10240233

Structure

InChI Key QCKRQIKZNLKKBX-UHFFFAOYSA-N
Smiles OS(=O)(=O)C1=CC(NC2=C(C=C(NC3=NC(Cl)=NC(Cl)=N3)C=C2)S(O)(=O)=O)=CC2=C1OC1=C(Cl)C3=NC4=C(OC3=C(Cl)C1=N2)C(=C(NC1=C(C=C(NC2=NC(Cl)=NC(Cl)=N2)C=C1)S(O)(=O)=O)C=C4)S(O)(=O)=O
InChI
InChI=1S/C36H18Cl6N12O14S4/c37-22-24-29(68-27-16(47-24)5-6-17(30(27)72(64,65)66)46-15-4-2-12(9-20(15)70(58,59)60)45-36-53-33(41)50-34(42)54-36)23(38)25-28(22)67-26-18(48-25)7-13(10-21(26)71(61,62)63)43-14-3-1-11(8-19(14)69(55,56)57)44-35-51-31(39)49-32(40)52-35/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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H18Cl6N12O14S4
Molecular Weight 1179.81
AlogP 6.9
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 392.58
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 94021-19-9
NORMAN SUSDAT
PubChem 56841440
ChemSpider 21166457.0
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