DISODIUM 8-(PHENYLAMINO)-5-[[4-(PHENYLAZO)-6-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70889960

Structure

InChI Key NNEGULCNRRYWQY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C=CC(NC=4C=CC=CC4)=C5C3C=CC=C5S(=O)(=O)[O-])=CC=C(N=NC=6C=CC=CC6)C2C1
InChI
InChI=1/C32H23N5O6S2.2Na/c38-44(39,40)23-14-15-24-26(20-23)29(35-34-22-10-5-2-6-11-22)17-16-27(24)36-37-28-18-19-30(33-21-8-3-1-4-9-21)32-25(28)12-7-13-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23N5O6S2
Molecular Weight 681.07
AlogP 2.38
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 175.87
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 68227-72-5
NORMAN SUSDAT
PubChem 109847
CONTENTS