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 [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Alpha-halocarboxylic acids and derivatives [C0001548]
ClassyFire direct parent:	Alpha-halocarboxylic acids [C0003000]
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

Calculated physicochemical properties (?):

Heavy Atoms:	5
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	64.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	0.33
Molar Refractivity:	14.10
Fraction sp3 Carbons:	0.50
sp3 Carbons:	1

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