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Showing metabocard for Fluoroacetamide (HMDB0252368)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:15:14 UTC
Update Date2021-09-26 23:04:53 UTC
HMDB IDHMDB0252368
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluoroacetamide
DescriptionFluoroacetamide belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Based on a literature review very few articles have been published on Fluoroacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluoroacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluoroacetamide 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 HMDB0252368 (Fluoroacetamide)


  Mrv0541 02241205112D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 N   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 HMDB0252368 (Fluoroacetamide)

HMDB0252368
     RDKit          3D
Fluoroacetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3995    0.0087   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    0.5319    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.6457    0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.2616   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.8114    1.0112 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.9603   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.5867    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    0.3554   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.0951   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
M  END
Download

3D SDF for HMDB0252368 (Fluoroacetamide)


  Mrv0541 02241205112D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 N   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>
HMDB0252368

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)

> <INCHI_KEY>
FVTWJXMFYOXOKK-UHFFFAOYSA-N

> <FORMULA>
C2H4FNO

> <MOLECULAR_WEIGHT>
77.0577

> <EXACT_MASS>
77.02769196

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.839475088746548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroacetamide

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.9564446

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.945622528448368

> <JCHEM_PKA_STRONGEST_BASIC>
-8.95728535737027

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
14.475999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252368 (Fluoroacetamide)

HMDB0252368
     RDKit          3D
Fluoroacetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.3995    0.0087   -0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    0.5319    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.6457    0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.2616   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.8114    1.0112 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.9603   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.5867    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    0.3554   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -1.0951   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
M  END
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PDB for HMDB0252368 (Fluoroacetamide)

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  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+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 HMDB0252368 (Fluoroacetamide)

COMPND    HMDB0252368
HETATM    1  N1  UNL     1       1.399   0.009  -0.021  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.110   0.532   0.209  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.068   1.646   0.726  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.080  -0.262  -0.151  1.00  0.00           C  
HETATM    5  F1  UNL     1      -1.590  -0.811   1.011  1.00  0.00           F  
HETATM    6  H1  UNL     1       1.529  -0.960  -0.367  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.257   0.587   0.146  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.792   0.355  -0.706  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.765  -1.095  -0.848  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    3    4
CONECT    4    5    8    9
END
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SMILES for HMDB0252368 (Fluoroacetamide)

NC(=O)CF
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INCHI for HMDB0252368 (Fluoroacetamide)

InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
FluoracetamideChEBI
Fluoroacetic acid amideChEBI
MonofluoroacetamideChEBI
Fluoroacetate amideGenerator
Chemical FormulaC2H4FNO
Average Molecular Weight77.0577
Monoisotopic Molecular Weight77.02769196
IUPAC Name2-fluoroacetamide
Traditional Namefluoroacetamide
CAS Registry NumberNot Available
SMILES
NC(=O)CF
InChI Identifier
InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)
InChI KeyFVTWJXMFYOXOKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
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-0.64ALOGPS
logP-0.96ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)12.95ChemAxon
pKa (Strongest Basic)-9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.48 m³·mol⁻¹ChemAxon
Polarizability5.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.72830932474
DeepCCS[M-H]-119.3630932474
DeepCCS[M-2H]-155.37230932474
DeepCCS[M+Na]+129.91630932474
AllCCS[M+H]+123.632859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-128.932859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-140.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FluoroacetamideNC(=O)CF1403.5Standard polar33892256
FluoroacetamideNC(=O)CF650.0Standard non polar33892256
FluoroacetamideNC(=O)CF822.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Fluoroacetamide,1TMS,isomer #1C[Si](C)(C)NC(=O)CF864.5Semi standard non polar33892256
Fluoroacetamide,1TMS,isomer #1C[Si](C)(C)NC(=O)CF878.3Standard non polar33892256
Fluoroacetamide,1TMS,isomer #1C[Si](C)(C)NC(=O)CF1047.1Standard polar33892256
Fluoroacetamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)CF)[Si](C)(C)C1057.7Semi standard non polar33892256
Fluoroacetamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)CF)[Si](C)(C)C1034.5Standard non polar33892256
Fluoroacetamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)CF)[Si](C)(C)C994.5Standard polar33892256
Fluoroacetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CF1095.5Semi standard non polar33892256
Fluoroacetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CF1080.0Standard non polar33892256
Fluoroacetamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)CF1214.9Standard polar33892256
Fluoroacetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)CF)[Si](C)(C)C(C)(C)C1472.8Semi standard non polar33892256
Fluoroacetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)CF)[Si](C)(C)C(C)(C)C1433.2Standard non polar33892256
Fluoroacetamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)CF)[Si](C)(C)C(C)(C)C1301.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-9000000000-c8a80376eab4591e6d8e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Fluoroacetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-1e4f4c231915f4e506982014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 10V, Positive-QTOFsplash10-004i-9000000000-37f476ac4fd393f388572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 20V, Positive-QTOFsplash10-03fr-9000000000-293daf3ed0380e544a762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 40V, Positive-QTOFsplash10-03di-9000000000-f26325b6f3d1b090b1902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 10V, Negative-QTOFsplash10-004i-9000000000-ed6d07fc91ad13cd2f802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 20V, Negative-QTOFsplash10-004l-9000000000-e1fd8dc842ea988192992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 40V, Negative-QTOFsplash10-0006-9000000000-390e391add50e5b35eca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 10V, Positive-QTOFsplash10-004i-9000000000-4db14b39c7eff29fd2a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 20V, Positive-QTOFsplash10-004i-9000000000-7b4cd69bfe0c1fd6a7232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 40V, Positive-QTOFsplash10-03dl-9000000000-37504159be9b6ee520bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 10V, Negative-QTOFsplash10-004i-9000000000-60c6b92e2ad696958b272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 20V, Negative-QTOFsplash10-004i-9000000000-e818ef43533dfed1bdd42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Fluoroacetamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 1000 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 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 NMR13C NMR Spectrum (1D, 600 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, 700 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, 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 IDNot Available
Chemspider ID12025
KEGG Compound IDC18675
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluoroacetamide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID53124
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 ]