Metabolomics Structure Database

 
MW REGNO: 43519
Common Name:Iohexol
Systematic Name:1-N,3-N-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide
RefMet Name:Iohexol
Synonyms: [PubChem Synonyms]
Exact Mass:
820.8803 (neutral)    Calculate m/z:
Formula:C19H26I3N3O9
InChIKey:NTHXOOBQLCIOLC-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Acylaminobenzoic acid and derivatives [C0004361]
MoNA MS spectra:View MS spectra
SMILES:CC(=O)N(CC(O)CO)c1c(I)c(c(I)c(c1I)C(=O)NCC(O)CO)C(=O)NCC(O)CO
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 12  
van der Waals Molecular volume: 486.11 Å3 molecule-1  
Toplogical Polar Sufrace Area: 199.89 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 10  
logP: 0.94  
Molar Refractivity: 151.04  
Fraction sp3 Carbons: 0.53  
sp3 Carbons: 10  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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