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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80240669

Structure

InChI Key LGGGXWROJCSNTL-UHFFFAOYSA-N
Smiles OS(=O)(=O)C1=C(NC2=C(C(=C(NC3=NC(Cl)=NC(Cl)=N3)C=C2)S(O)(=O)=O)S(O)(=O)=O)C=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)S(O)(=O)=O)C=C4)S(O)(=O)=O
InChI
InChI=1S/C36H18Cl6N12O20S6/c37-17-19-23(73-21-9(45-19)1-3-11(25(21)75(55,56)57)43-13-5-7-15(47-35-51-31(39)49-32(40)52-35)29(79(67,68)69)27(13)77(61,62)63)18(38)20-24(17)74-22-10(46-20)2-4-12(26(22)76(58,59)60)44-14-6-8-16(48-36-53-33(41)50-34(42)54-36)30(80(70,71)72)28(14)78(64,65)66/h1-8,43-44H,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,47,49,51,52)(H,48,50,53,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H18Cl6N12O20S6
Molecular Weight 1339.72
AlogP 5.39
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 12.0
Polar Surface Area 501.32
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 94133-47-8
NORMAN SUSDAT
PubChem 56841488
ChemSpider 21166834.0
CONTENTS