7,7'-(VINYLENEBIS((3-SULPHO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(2-((AMINOCARBONYL)AMINO)-4,1-PHENYLENE)AZO))BISNAPHTHALENE-1,3,6-TRISULPHONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JS359A49DS
EPA CompTox DTXSID00240282

Structure

InChI Key JVHQMRKDOHWFRC-RDZSOMKUSA-N
Smiles NC(=O)NC1=C(C=CC(NC2=NC(NC3=CC(=C(C=CC4=C(C=C(NC5=NC(Cl)=NC(NC6=CC(NC(N)=O)=C(C=C6)N=NC6=CC7=C(C=C(C=C7C=C6S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=N5)C=C4)S(O)(=O)=O)C=C3)S(O)(=O)=O)=NC(Cl)=N2)=C1)N=NC1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C54H40Cl2N18O26S8/c55-47-65-51(59-27-7-9-35(37(15-27)63-49(57)75)71-73-39-21-33-25(13-45(39)107(95,96)97)11-31(101(77,78)79)19-43(33)105(89,90)91)69-53(67-47)61-29-5-3-23(41(17-29)103(83,84)85)1-2-24-4-6-30(18-42(24)104(86,87)88)62-54-68-48(56)66-52(70-54)60-28-8-10-36(38(16-28)64-50(58)76)72-74-40-22-34-26(14-46(40)108(98,99)100)12-32(102(80,81)82)20-44(34)106(92,93)94/h1-22H,(H3,57,63,75)(H3,58,64,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,59,61,65,67,69)(H2,60,62,66,68,70)/b2-1+,73-71+,74-72+

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H40Cl2N18O26S8
Molecular Weight 1681.95
AlogP 7.12
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 20.0
Polar Surface Area 735.0
Heavy Atoms 108.0

Cross References

Resources Reference
CAS NUMBER 94022-71-6
NORMAN SUSDAT
FDA SRS JS359A49DS
ChemSpider 57523046.0
CONTENTS