4,4'-(ETHYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(4-SULPHO-3,1-PHENYLENE)IMINO))BIS(1-AMINO-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC) ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70239926

Structure

InChI Key ZDLUARUVMTVLSU-MDZDMXLPSA-N
Smiles NC1=C(C=C(NC2=CC(NC3=NC(Cl)=NC(NC4=CC(=C(C=CC5=C(C=C(NC6=NC(NC7=C(C=CC(NC8=CC(=C(N)C9=C8C(=O)C8=CC=CC=C8C9=O)S(O)(=O)=O)=C7)S(O)(=O)=O)=NC(Cl)=N6)C=C5)S(O)(=O)=O)C=C4)S(O)(=O)=O)=N3)=C(C=C2)S(O)(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O
InChI
InChI=1S/C60H40Cl2N14O22S6/c61-55-71-57(75-59(73-55)69-35-19-27(15-17-39(35)99(81,82)83)65-37-23-43(103(93,94)95)49(63)47-45(37)51(77)31-5-1-3-7-33(31)53(47)79)67-29-13-11-25(41(21-29)101(87,88)89)9-10-26-12-14-30(22-42(26)102(90,91)92)68-58-72-56(62)74-60(76-58)70-36-20-28(16-18-40(36)100(84,85)86)66-38-24-44(104(96,97)98)50(64)48-46(38)52(78)32-6-2-4-8-34(32)54(48)80/h1-24,65-66H,63-64H2,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,67,69,71,73,75)(H2,68,70,72,74,76)/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H40Cl2N14O22S6
Molecular Weight 1570.01
AlogP 5.88
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 16.0
Polar Surface Area 608.98
Heavy Atoms 104.0

Cross References

Resources Reference
CAS NUMBER 93942-62-2
NORMAN SUSDAT
PubChem 102267626
ChemSpider 21166227.0
CONTENTS