DISODIUM 4-HYDROXY-3-[(2-METHOXYPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key TVKSEYDZBDHCSH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3OC)C2O)S(=O)(=O)[O-]
InChI
InChI=1/C17H14N2O8S2.2Na/c1-27-14-5-3-2-4-13(14)18-19-16-15(29(24,25)26)9-10-8-11(28(21,22)23)6-7-12(10)17(16)20;;/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O8S2
Molecular Weight 481.98
AlogP -3.5
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 168.58
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 5858-63-9
NORMAN SUSDAT
CONTENTS