DISODIUM 5-[(2-HYDROXY-5-METHYLPHENYL)AZO]-2-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]BENZENESULPHONATE

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

Structure

InChI Key OUYPBVXIWGMYEI-BLUOJXCYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(C=CC2=CC=C(N=NC3=CC(=CC=C3O)C)C=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C21H17N3O9S2.2Na/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33;;/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18N3O9S2
Molecular Weight 563.0
AlogP -2.28
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 202.49
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 73281-07-9
NORMAN SUSDAT
PubChem 135755621
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