DISODIUM 5-[(2,5-DICHLORO-4-SULPHONATOPHENYL)AZO]SALICYLATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key LJGATWRPRZTBOX-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC(Cl)=C(C=C2Cl)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C13H8Cl2N2O6S.2Na/c14-8-5-12(24(21,22)23)9(15)4-10(8)17-16-6-1-2-11(18)7(3-6)13(19)20;;/h1-5,18H,(H,19,20)(H,21,22,23);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl2N2O6S
Molecular Weight 433.91
AlogP -3.9
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 142.28
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 6527-54-4
NORMAN SUSDAT
CONTENTS