7,7'-((2,2'-DISULPHO(1,1'-BIPHENYL)-4,4'-DIYL)BIS(IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(2-(CARBAMOYLAMINO)-4,1-PHENYLENE)AZO))BIS(NAPHTHALENE-1,3,6-TRISULPHONIC) ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90239928

Structure

InChI Key QQLRAOUUQHSXIJ-WGMFIIQRSA-N
Smiles NC(=O)NC1=C(C=CC(NC2=NC(NC3=CC(=C(C=C3)C3=C(C=C(NC4=NC(Cl)=NC(NC5=CC(NC(N)=O)=C(C=C5)N=NC5=C(C=C6C=C(C=C(C6=C5)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=N4)C=C3)S(O)(=O)=O)S(O)(=O)=O)=NC(Cl)=N2)=C1)N=NC1=C(C=C2C=C(C=C(C2=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C52H38Cl2N18O26S8/c53-45-63-49(57-23-3-7-33(35(13-23)61-47(55)73)69-71-37-19-31-21(11-43(37)105(93,94)95)9-27(99(75,76)77)17-41(31)103(87,88)89)67-51(65-45)59-25-1-5-29(39(15-25)101(81,82)83)30-6-2-26(16-40(30)102(84,85)86)60-52-66-46(54)64-50(68-52)58-24-4-8-34(36(14-24)62-48(56)74)70-72-38-20-32-22(12-44(38)106(96,97)98)10-28(100(78,79)80)18-42(32)104(90,91)92/h1-20H,(H3,55,61,73)(H3,56,62,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,57,59,63,65,67)(H2,58,60,64,66,68)/b71-69+,72-70?

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H38Cl2N18O26S8
Molecular Weight 1655.93
AlogP 6.61
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 19.0
Polar Surface Area 735.0
Heavy Atoms 106.0

Cross References

Resources Reference
CAS NUMBER 93942-66-6
NORMAN SUSDAT
ChemSpider 17287857.0
CONTENTS