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Showing metabocard for Trifluoromethane (HMDB0252378)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:15:50 UTC
Update Date2021-09-26 23:04:54 UTC
HMDB IDHMDB0252378
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrifluoromethane
Descriptionfluoroform, also known as CHF3 or freon 23, belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Fluoroform is a precursor of Ruppert's reagent CF3Si(CH3)3, which a source of the nucleophilic CF3− anion. fluoroform is possibly neutral. HFC-23 was the most abundant HFC in the global atmosphere until around 2001, which is when the global mean concentration of HFC-134a (1,1,1,2-tetrafluoroethane), the chemical now used extensively in automobile air conditioners, surpassed those of HFC-23. HFC-23 has been used in the past as a replacement for Halon 1301[cfc-13b1] in fire suppression systems as a total flooding gaseous fire suppression agent. It is not an ozone depleter but is a greenhouse gas. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trifluoromethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trifluoromethane 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 HMDB0252378 (Trifluoromethane)


  Mrv0541 05041401442D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for HMDB0252378 (Trifluoromethane)

HMDB0252378
     RDKit          3D
Trifluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.9188   -0.7505   -0.6387 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.0425   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -0.5396   -0.0524 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.2531    1.2800 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9945   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0252378 (Trifluoromethane)


  Mrv0541 05041401442D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252378

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)F

> <INCHI_IDENTIFIER>
InChI=1S/CHF3/c2-1(3)4/h1H

> <INCHI_KEY>
XPDWGBQVDMORPB-UHFFFAOYSA-N

> <FORMULA>
CHF3

> <MOLECULAR_WEIGHT>
70.0138

> <EXACT_MASS>
70.003034647

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.8865364768672395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoromethane

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.2052407266666665

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
6.862900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoromethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252378 (Trifluoromethane)

HMDB0252378
     RDKit          3D
Trifluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.9188   -0.7505   -0.6387 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.0425   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -0.5396   -0.0524 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.2531    1.2800 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.9945   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0252378 (Trifluoromethane)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0252378 (Trifluoromethane)

COMPND    HMDB0252378
HETATM    1  F1  UNL     1      -0.919  -0.751  -0.639  1.00  0.00           F  
HETATM    2  C1  UNL     1       0.016   0.043  -0.021  1.00  0.00           C  
HETATM    3  F2  UNL     1       1.260  -0.540  -0.052  1.00  0.00           F  
HETATM    4  F3  UNL     1      -0.418   0.253   1.280  1.00  0.00           F  
HETATM    5  H1  UNL     1       0.061   0.994  -0.568  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0252378 (Trifluoromethane)

FC(F)F
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INCHI for HMDB0252378 (Trifluoromethane)

InChI=1S/CHF3/c2-1(3)4/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Carbon trifluorideChEBI
CHF3ChEBI
Freon 23ChEBI
Freon F-23ChEBI
Methyl trifluorideChEBI
TRIFLUOROMETHANEChEBI
FC-23MeSH
Fluorocarbon-11MeSH
Chemical FormulaCHF3
Average Molecular Weight70.0138
Monoisotopic Molecular Weight70.003034647
IUPAC Nametrifluoromethane
Traditional Nametrifluoromethane
CAS Registry NumberNot Available
SMILES
FC(F)F
InChI Identifier
InChI=1S/CHF3/c2-1(3)4/h1H
InChI KeyXPDWGBQVDMORPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentTrihalomethanes
Alternative Parents
Substituents
  • Trihalomethane
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • 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
logP0.97ALOGPS
logP1.21ChemAxon
logS-0.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.86 m³·mol⁻¹ChemAxon
Polarizability2.89 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]+117.76730932474
DeepCCS[M-H]-115.88130932474
DeepCCS[M-2H]-151.19130932474
DeepCCS[M+Na]+125.17230932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-144.632859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrifluoromethaneFC(F)F358.3Standard polar33892256
TrifluoromethaneFC(F)F140.2Standard non polar33892256
TrifluoromethaneFC(F)F163.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-9000000000-5bd0e5959a12f601b2622021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trifluoromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 10V, Positive-QTOFsplash10-00di-9000000000-8ad48faac925684c63a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 20V, Positive-QTOFsplash10-00di-9000000000-8ad48faac925684c63a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 40V, Positive-QTOFsplash10-00di-9000000000-8ad48faac925684c63a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 10V, Negative-QTOFsplash10-014i-9000000000-5c0a8e91379fa8d3fa1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 20V, Negative-QTOFsplash10-014i-9000000000-5c0a8e91379fa8d3fa1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 40V, Negative-QTOFsplash10-014i-9000000000-5c0a8e91379fa8d3fa1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 10V, Positive-QTOFsplash10-00di-9000000000-d341572d366c81874ef92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 20V, Positive-QTOFsplash10-0fk9-9000000000-78efd7ce64adf386eccb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 40V, Positive-QTOFsplash10-0udi-9000000000-782cb989101feeec4a492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 10V, Negative-QTOFsplash10-014i-9000000000-d2c07fb7170c1d8f46562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 20V, Negative-QTOFsplash10-014i-9000000000-d2c07fb7170c1d8f46562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trifluoromethane 40V, Negative-QTOFsplash10-014i-9000000000-d2c07fb7170c1d8f46562021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 NMR1H 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 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 NMR1H 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 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
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluoroform
METLIN IDNot Available
PubChem Compound6373
PDB IDNot Available
ChEBI ID41550
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 ]