Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50027
Common Name:	Tetracaine
Systematic Name:	2-(dimethylamino)ethyl 4-(butylamino)benzoate
RefMet Name:	Tetracaine
Synonyms:	2-(Dimethylamino)ethyl p-(butylamino)benzoate; Diaethylaminoaethanol ester der p-butylaminobenzoesaeure; Tetracaine; p-Butylaminobenzoyl-2-dimethylaminoethanol [PubChem Synonyms]
Exact Mass:	264.1838 (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:	C15H24N2O2
InChIKey:	GKCBAIGFKIBETG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzoic acid esters [C0001350]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCNc1ccc(cc1)C(=O)OCCN(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5411
CHEBI ID:	9468
HMDB ID:	HMDB0258868
KEGG ID:	C07526
EPA CompTox DB:	DTXCID9023883
Plant Metabolite Hub(Pmhub):	MS000004461

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