Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52017
Common Name:	Fluoroacetic acid
Systematic Name:	fluoroacetic acid
RefMet Name:	Fluoroacetic acid
Synonyms:	Monofluoressigsaure; acide-monofluoracetique; monofluoroacetic acid [PubChem Synonyms]
Exact Mass:	78.0117 (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:	C2H3FO2
InChIKey:	QEWYKACRFQMRMB-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Alpha-halocarboxylic acids and derivatives
ClassyFire direct parent:	Alpha-halocarboxylic acids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C(=O)O)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5237
CHEBI ID:	30775
HMDB ID:	HMDB0252369
Natural Products Atlas ID:	NP003759
NP-MRD ID(NMR):	NP0012911
EPA CompTox DB:	DTXCID8021981
Plant Metabolite Hub(Pmhub):	MS000019009

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.