2,7-NAPHTHALENEDISULFONIC ACID, 4-AMINO-3,6-BIS[(4-AMINOPHENYL)AZO]-5-HYDROXY-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069104

Structure

InChI Key MWGYDKYSOKEURI-UHFFFAOYSA-N
Smiles Nc1ccc(N/N=C/2C(=O)c3c(N)c(N=Nc4ccc(N)cc4)c(cc3C=C2S(=O)(=O)O)S(=O)(=O)O)cc1
InChI
InChI=1S/C22H19N7O7S2/c23-12-1-5-14(6-2-12)26-28-20-16(37(31,32)33)9-11-10-17(38(34,35)36)21(22(30)18(11)19(20)25)29-27-15-7-3-13(24)4-8-15/h1-10,27H,23-25H2,(H,31,32,33)(H,34,35,36)/b28-26+,29-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19N7O7S2
Molecular Weight 557.08
AlogP 2.99
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 252.98
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 56405-32-4
NORMAN SUSDAT
ChemSpider 5289585.0
CONTENTS