4,4'-(VINYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO))BIS(5-HYDROXY-6-((1-SULPHO-2-NAPHTHYL)AZO)NAPHTHALENE-2,7-DISULPHONIC) ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40240281

Structure

InChI Key OWSIQCLPCGXETQ-SKBPJZKVSA-N
Smiles OC1=C(N=NC2=C(C3=CC=CC=C3C=C2)S(O)(=O)=O)C(=CC2=CC(=CC(NC3=NC(Cl)=NC(NC4=CC(=C(C=CC5=C(NC6=NC(NC7=C8C(O)=C(N=NC9=C(C%10=CC=CC=C%10C=C9)S(O)(=O)=O)C(=CC8=CC(=C7)S(O)(=O)=O)S(O)(=O)=O)=NC(Cl)=N6)C=CC=C5S(O)(=O)=O)C=C4)S(O)(=O)=O)=N3)=C12)S(O)(=O)=O)S(
InChI
InChI=1S/C60H40Cl2N14O23S8/c61-55-67-57(71-59(69-55)65-41-25-33(101(79,80)81)20-30-22-43(100)49(51(77)47(30)41)75-73-39-18-14-27-6-1-3-8-35(27)53(39)106(94,95)96)63-32-16-12-29(45(24-32)104(88,89)90)13-17-37-38(10-5-11-44(37)103(85,86)87)64-58-68-56(62)70-60(72-58)66-42-26-34(102(82,83)84)21-31-23-46(105(91,92)93)50(52(78)48(31)42)76-74-40-19-15-28-7-2-4-9-36(28)54(40)107(97,98)99/h1-26,77-78,100H,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H2,63,65,67,69,71)(H2,64,66,68,70,72)/b17-13+,75-73+,76-74+

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H40Cl2N14O23S8
Molecular Weight 1649.95
AlogP 10.07
Hydrogen Bond Acceptor 27.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 17.0
Polar Surface Area 608.87
Heavy Atoms 107.0

Cross References

Resources Reference
CAS NUMBER 94022-69-2
NORMAN SUSDAT
ChemSpider 57523545.0
CONTENTS