2,7-NAPHTHALENEDISULFONIC ACID, 5-[[2,4-DIHYDROXY-5-[[4-(6-METHYL-4-SULFO-2-BENZOTHIAZOLYL)PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072520

Structure

InChI Key HKOAIEWUIIILPI-UHFFFAOYSA-N
Smiles Cc1cc2c(nc(s2)c2ccc(N/N=C3/C=C(N=Nc4cc(cc5c4C(=O)/C(=N/Nc4ccc(cc4)[N+](=O)[O-])/C(=C5)S(=O)(=O)O)S(=O)(=O)O)C(=CC3=O)O)cc2)c(c1)S(=O)(=O)O
InChI
InChI=1S/C36H24N8O14S4/c1-17-10-29-33(30(11-17)61(53,54)55)37-36(59-29)18-2-4-20(5-3-18)38-40-24-15-25(28(46)16-27(24)45)41-42-26-14-23(60(50,51)52)12-19-13-31(62(56,57)58)34(35(47)32(19)26)43-39-21-6-8-22(9-7-21)44(48)49/h2-16,38-39,46H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b40-24-,42-41+,43-34+

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H24N8O14S4
Molecular Weight 920.03
AlogP 6.03
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 347.01
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 72152-66-0
NORMAN SUSDAT
ChemSpider 7852237.0
CONTENTS