DISODIUM 5-[[4-[[2,6-DIHYDROXY-3-[[2-HYDROXY-5-[(3-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]BENZOYL]AMINO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80890027

Structure

InChI Key ABTPGIOEJSPPAW-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(=CC=C1O)NC(=O)C2=CC=C(N=NC=3C(O)=CC=C(N=NC4=CC(N=NC5=CC=CC(=C5)S(=O)(=O)[O-])=CC=C4O)C3O)C=C2
InChI
InChI=1/C32H23N7O10S.2Na/c40-26-11-8-19(15-23(26)32(45)46)33-31(44)17-4-6-18(7-5-17)34-39-29-28(42)13-10-24(30(29)43)37-38-25-16-21(9-12-27(25)41)36-35-20-2-1-3-22(14-20)50(47,48)49;;/h1-16,40-43H,(H,33,44)(H,45,46)(H,47,48,49);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23N7O10S
Molecular Weight 741.09
AlogP 0.7
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 281.51
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 69121-14-8
NORMAN SUSDAT
PubChem 135853657
CONTENTS