Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	143482
Common Name:	Chloroquine
Systematic Name:	4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	319.1815 (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:	C18H26ClN3
InChIKey:	WHTVZRBIWZFKQO-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)CCCC(C)Nc1ccnc2cc(ccc12)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2719
HMDB ID:	HMDB0014746
CHEMBL ID:	CHEMBL76
EPA CompTox DB:	DTXCID0020446
Plant Metabolite Hub(Pmhub):	MS000007573

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