Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53131
Common Name:	Dexchlorpheniramine
Systematic Name:	(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
Synonyms:	(+)-chlorpheniramine; (S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine; (S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine; Dexchlorpheniramine; d-chlorpheniramine [PubChem Synonyms]
Exact Mass:	274.1237 (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:	C16H19ClN2
InChIKey:	SOYKEARSMXGVTM-HNNXBMFYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pheniramines [C0000184]
ClassyFire direct parent:	Pheniramines [C0000184]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C)CC[C@@H](c1ccc(cc1)Cl)c1ccccn1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	33036
CHEBI ID:	4464
HMDB ID:	HMDB0240218
EPA CompTox DB:	DTXCID402804

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