DISODIUM 4-[(O-ARSONOPHENYL)AZO]-3-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key DCSRPHQBFSYJNN-UHFFFAOYSA-L
Smiles [Na+].[Na+].O[As](O)(=O)c3ccccc3N=Nc1c2ccc(cc2cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O
InChI
InChI=1/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11AsN2Na2O10S2
Molecular Weight 575.89
AlogP -6.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 216.88
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 3688-92-4
NORMAN SUSDAT
CONTENTS