Metabolomics Structure Database

 
MW REGNO: 49590
Common Name:Desethylchloroquine
Systematic Name:{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amine
RefMet Name:Desethylchloroquine
Synonyms: [PubChem Synonyms]
Exact Mass:
291.1502 (neutral)    Calculate m/z:
Formula:C16H22ClN3
InChIKey:MCYUUUTUAAGOOT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Aminoquinolines and derivatives [C0000053]
ClassyFire direct parent:4-aminoquinolines [C0004537]
SMILES:CCNCCCC(C)Nc1cc[n]c2cc(Cl)ccc21
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:95478
CHEBI ID:166514
HMDB ID:HMDB0041870
Chemspider ID:86173

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 7  
van der Waals Molecular volume: 273.85 Å3 molecule-1  
Toplogical Polar Sufrace Area: 36.95 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 1  
logP: 4.93  
Molar Refractivity: 89.11  
Fraction sp3 Carbons: 0.44  
sp3 Carbons: 7  

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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