Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42942
Common Name:	Amodiaquine
Systematic Name:	4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol
RefMet Name:	Amodiaquine
Synonyms:	[PubChem Synonyms]
Exact Mass:	355.1451 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H22ClN3O
InChIKey:	OVCDSSHSILBFBN-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]
Massbank MS spectra:	View MS spectra
SMILES:	CCN(CC)Cc1cc(ccc1O)Nc1ccnc2cc(ccc12)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2165
CHEBI ID:	2674
HMDB ID:	HMDB0014751
KEGG ID:	C07626
Chemspider ID:	2080
MetaCyc ID:	CPD-10889
EPA CompTox DB:	DTXCID702597
Plant Metabolite Hub(Pmhub):	MS000001390

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