2,2'-(VINYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)(METHYLIMINO)(1-HYDROXY-3-SULPHONAPHTHALENE-6,2-DIYL)AZO))BIS(NAPHTHALENE-1,5-DISULPHONIC) ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30239927

Structure

InChI Key IUYVQTSRRZICKL-FWZIHMHMSA-N
Smiles CN(C1=CC2=CC(=C(N=NC3=C(C4=C(C=C3)C(=CC=C4)S(O)(=O)=O)S(O)(=O)=O)C(O)=C2C=C1)S(O)(=O)=O)C1=NC(Cl)=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(Cl)=N4)N(C)C4=CC5=CC(=C(N=NC6=C(C7=C(C=C6)C(=CC=C7)S(O)(=O)=O)S(O)(=O)=O)C(O)=C5C=C4)S(O)(=O)=O)C=C3)S(O)(=O)=O)C=C2)S(O)(=O)=O)=N1
InChI
InChI=1S/C62H44Cl2N14O26S8/c1-77(35-15-17-37-31(23-35)25-49(109(93,94)95)51(53(37)79)75-73-43-21-19-39-41(55(43)111(99,100)101)5-3-7-45(39)105(81,82)83)61-69-57(63)67-59(71-61)65-33-13-11-29(47(27-33)107(87,88)89)9-10-30-12-14-34(28-48(30)108(90,91)92)66-60-68-58(64)70-62(72-60)78(2)36-16-18-38-32(24-36)26-50(110(96,97)98)52(54(38)80)76-74-44-22-20-40-42(56(44)112(102,103)104)6-4-8-46(40)106(84,85)86/h3-28,79-80H,1-2H3,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,65,67,69,71)(H,66,68,70,72)/b10-9+,75-73+,76-74?

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H44Cl2N14O26S8
Molecular Weight 1725.97
AlogP 10.23
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 20.0
Polar Surface Area 639.2
Heavy Atoms 112.0

Cross References

Resources Reference
CAS NUMBER 93942-63-3
NORMAN SUSDAT
PubChem 56841478
ChemSpider 57469528.0
CONTENTS