Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38689
Common Name:	Benzocaine
Systematic Name:	ethyl 4-aminobenzoate
RefMet Name:	Benzocaine
Synonyms:	[PubChem Synonyms]
Exact Mass:	165.0790 (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:	C9H11NO2
InChIKey:	BLFLLBZGZJTVJG-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]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)c1ccc(cc1)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2337
CHEBI ID:	116735
HMDB ID:	HMDB0004992
KEGG ID:	C07527
Chemspider ID:	13854242
METLIN ID:	3934
EPA CompTox DB:	DTXCID301804
Plant Metabolite Hub(Pmhub):	MS000001330

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