DISODIUM 6-ACETAMIDO-4-HYDROXY-3-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00889599

Structure

InChI Key CLTZJLLPARNKJU-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C2C=C(C(N=NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(O)C2=C1)S(=O)(=O)[O-])C
InChI
InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-14-6-5-13-9-18(36(28,29)30)19(20(25)17(13)11-14)23-22-15-3-2-4-16(10-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N3O11S3
Molecular Weight 616.98
AlogP -4.41
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 235.31
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 12225-83-1
NORMAN SUSDAT
PubChem 5086911
CONTENTS