DISODIUM 6-HYDROXY-5-[(E)-(2-METHOXY-5-METHYL-4-SULFONATOPHENYL)DIAZENYL]NAPHTHALENE-2-SULFONATE

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Keyword(s): Food Contact Chemicals ; Plastic additives ; Persistent mobile and Toxic Substances
Molecule Category Salt-form
EPA CompTox DTXSID70860355

Structure

InChI Key CEZCCHQBSQPRMU-LLIZZRELSA-L
Smiles [Na+].[Na+].COC1=C(C=C(C)C(=C1)S([O-])(=O)=O)\N=N\C1=C2C=CC(=CC2=CC=C1O)S([O-])(=O)=O
InChI
InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N2Na2O8S2
Molecular Weight 496.0
AlogP -3.2
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 168.58
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 1016649-41-4
NORMAN SUSDAT
PubChem 387078731
ChemSpider 11588224.0
CONTENTS