DISODIUM 4,4'-[CARBONYLBIS[IMINO[2-[(2-HYDROXYACETYL)AMINO]-4,1-PHENYLENE]AZO]]BIS[TOLUENE-2-SULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3072610

Structure

InChI Key WAVGRKLQEQPBFA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(C(=C2)S(=O)(=O)[O-])C)C(=C1)NC(=O)CO)NC3=CC=C(N=NC4=CC=C(C(=C4)S(=O)(=O)[O-])C)C(=C3)NC(=O)CO
InChI
InChI=1/C31H30N8O11S2.2Na/c1-17-3-5-21(13-27(17)51(45,46)47)36-38-23-9-7-19(11-25(23)34-29(42)15-40)32-31(44)33-20-8-10-24(26(12-20)35-30(43)16-41)39-37-22-6-4-18(2)28(14-22)52(48,49)50;;/h3-14,40-41H,15-16H2,1-2H3,(H,34,42)(H,35,43)(H2,32,33,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30N8O11S2
Molecular Weight 798.11
AlogP -1.94
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 314.1
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 72828-84-3
NORMAN SUSDAT
CONTENTS