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Showing metabocard for Fluoroacetic acid (HMDB0252369)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:15:18 UTC
Update Date2021-09-26 23:04:53 UTC
HMDB IDHMDB0252369
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoroacetic acid
DescriptionFluoroacetic acid, also known as cymonic acid or gifblaar poison, belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. Fluoroacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Fluoroacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoroacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoroacetic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252369 (Fluoroacetic acid)


  Mrv0541 02241205142D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0252369 (Fluoroacetic acid)

HMDB0252369
     RDKit          3D
Fluoroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.4283    1.7678    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    0.5701    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -0.0480   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2141   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.6395    0.1984 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.0233    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.6427   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -1.0494    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0252369 (Fluoroacetic acid)


  Mrv0541 02241205142D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252369

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
QEWYKACRFQMRMB-UHFFFAOYSA-N

> <FORMULA>
C2H3FO2

> <MOLECULAR_WEIGHT>
78.0424

> <EXACT_MASS>
78.011707545

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.419345436021769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroacetic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.14950198633333325

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128982033101654

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.6538

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252369 (Fluoroacetic acid)

HMDB0252369
     RDKit          3D
Fluoroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.4283    1.7678    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    0.5701    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -0.0480   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2141   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.6395    0.1984 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.0233    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.6427   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -1.0494    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  3  6  1  0
  4  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0252369 (Fluoroacetic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0252369 (Fluoroacetic acid)

COMPND    HMDB0252369
HETATM    1  O1  UNL     1       0.428   1.768   0.340  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.451   0.570   0.049  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.681  -0.048  -0.171  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.790  -0.214  -0.068  1.00  0.00           C  
HETATM    5  F1  UNL     1      -1.841   0.640   0.198  1.00  0.00           F  
HETATM    6  H1  UNL     1       1.756  -1.023   0.067  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.941  -0.643  -1.078  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.745  -1.049   0.663  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    6
CONECT    4    5    7    8
END
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SMILES for HMDB0252369 (Fluoroacetic acid)

OC(=O)CF
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INCHI for HMDB0252369 (Fluoroacetic acid)

InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Acide-monofluoracetiqueChEBI
Cymonic acidChEBI
Gifblaar poisonChEBI
HFAChEBI
MonofluoressigsaureChEBI
Monofluoroacetic acidChEBI
UN 2642ChEBI
CymonateGenerator
MonofluoroacetateGenerator
FluoroacetateGenerator
Fluoroacetic acid, calcium saltMeSH
Fluoroacetic acid, potassium saltMeSH
Fluoroacetic acid, sodium saltMeSH
Fluoroacetic acid, aluminum saltMeSH
Fluoroacetic acid, mercury (2+) saltMeSH
Fluoroacetic acid, 18F-labeledMeSH
Fluoroacetic acid, ammonium saltMeSH
Fluoroacetic acid, ammonium salt, 2-(14)C-labeledMeSH
Fluoroacetic acid, lead (+4) saltMeSH
Sodium (18F)fluoroacetateMeSH
Sodium fluoroacetateMeSH
Compound 1080MeSH
Fluoroacetic acid, barium saltMeSH
Fluoroacetic acid, cadmium saltMeSH
Fluoroacetic acid, copper (2+) saltMeSH
Fluoroacetic acid, magnesium saltMeSH
Fluoroacetic acid, terbium (+3) saltMeSH
Chemical FormulaC2H3FO2
Average Molecular Weight78.0424
Monoisotopic Molecular Weight78.011707545
IUPAC Name2-fluoroacetic acid
Traditional Namefluoroacetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CF
InChI Identifier
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)
InChI KeyQEWYKACRFQMRMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.31ALOGPS
logP-0.15ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity12.65 m³·mol⁻¹ChemAxon
Polarizability5.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.00430932474
DeepCCS[M-H]-118.61130932474
DeepCCS[M-2H]-154.64430932474
DeepCCS[M+Na]+129.19830932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Fluoroacetic acidOC(=O)CF1392.6Standard polar33892256
Fluoroacetic acidOC(=O)CF637.6Standard non polar33892256
Fluoroacetic acidOC(=O)CF698.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7l-9000000000-f6eebc233f0ccc84cc912021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001j-9000000000-47dd2c2d56467d877eab2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 10V, Positive-QTOFsplash10-004i-9000000000-efaaf137ab92debe74d92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 20V, Positive-QTOFsplash10-004i-9000000000-56c0285d4c34c07b9f1f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 40V, Positive-QTOFsplash10-03di-9000000000-3205e2491a65ed06d0032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 10V, Negative-QTOFsplash10-004i-9000000000-87030bad0d891f57d2372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 20V, Negative-QTOFsplash10-004i-9000000000-04da7eacb8d38c4f784f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 40V, Negative-QTOFsplash10-004i-9000000000-342eba1db056a504806d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 10V, Positive-QTOFsplash10-01t9-9000000000-fb45b97f33fafe6d949a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 20V, Positive-QTOFsplash10-03fr-9000000000-e462b6852fa12c30078e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 40V, Positive-QTOFsplash10-03e9-9000000000-86fe2c74e12e5cba42802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 10V, Negative-QTOFsplash10-004i-9000000000-a07d8a8594b9e329861c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 20V, Negative-QTOFsplash10-004i-9000000000-35c3b7c06403b40833aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetic acid 40V, Negative-QTOFsplash10-004i-9000000000-834139431d8139878eca2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00001196
Chemspider ID10205670
KEGG Compound IDC06108
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluoroacetic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30775
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]