TRISODIUM 5-[[4'-[[4-[(4-AMINO-7-SULPHONATO-1-NAPHTHYL)AZO]-6-SULPHONATO-1-NAPHTHYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5064259

Structure

InChI Key RJDWQVFKQLBFBW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=CC=C(N=NC5=CC=C(N)C=6C=CC(=CC56)S(=O)(=O)[O-])C=7C=C(C=CC47)S(=O)(=O)[O-])C=C3)=CC=C1O
InChI
InChI=1/C39H27N7O9S2.3Na/c40-34-14-15-36(31-20-27(56(50,51)52)10-12-29(31)34)45-46-37-17-16-35(30-13-11-28(21-32(30)37)57(53,54)55)44-42-25-7-3-23(4-8-25)22-1-5-24(6-2-22)41-43-26-9-18-38(47)33(19-26)39(48)49;;;/h1-21,47H,40H2,(H,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H27N7O9S2
Molecular Weight 867.08
AlogP -0.91
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 274.94
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 6360-29-8
NORMAN SUSDAT
CONTENTS