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Showing metabocard for Pentafluoroethane (HMDB0256265)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:47 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256265
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluoroethane
Description1,1,1,2,2-pentafluoroethane belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review very few articles have been published on 1,1,1,2,2-pentafluoroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluoroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluoroethane 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 HMDB0256265 (Pentafluoroethane)


  Mrv1572004191603242D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   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
    0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
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3D MOL for HMDB0256265 (Pentafluoroethane)

HMDB0256265
     RDKit          3D
Pentafluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1598    1.2319    0.5802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.1084   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -1.0072    0.4958 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.0820    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -1.2441   -0.6819 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.9734   -0.5282 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.1743    1.3346 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.1938   -1.1353 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
M  END
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3D SDF for HMDB0256265 (Pentafluoroethane)


  Mrv1572004191603242D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   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
    0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256265

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H

> <INCHI_KEY>
GTLACDSXYULKMZ-UHFFFAOYSA-N

> <FORMULA>
C2HF5

> <MOLECULAR_WEIGHT>
120.022

> <EXACT_MASS>
119.999840847

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.930712732983503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2-pentafluoroethane

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.5929569246666666

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36152365899037

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.979499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentafluoroethane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256265 (Pentafluoroethane)

HMDB0256265
     RDKit          3D
Pentafluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.1598    1.2319    0.5802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.1084   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -1.0072    0.4958 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -0.0820    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -1.2441   -0.6819 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.9734   -0.5282 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.1743    1.3346 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.1938   -1.1353 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
M  END
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PDB for HMDB0256265 (Pentafluoroethane)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       0.206  -2.310   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6    7                                             
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0256265 (Pentafluoroethane)

COMPND    HMDB0256265
HETATM    1  F1  UNL     1      -1.160   1.232   0.580  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.764   0.108  -0.077  1.00  0.00           C  
HETATM    3  F2  UNL     1      -1.346  -1.007   0.496  1.00  0.00           F  
HETATM    4  C2  UNL     1       0.735  -0.082   0.012  1.00  0.00           C  
HETATM    5  F3  UNL     1       1.044  -1.244  -0.682  1.00  0.00           F  
HETATM    6  F4  UNL     1       1.436   0.973  -0.528  1.00  0.00           F  
HETATM    7  F5  UNL     1       1.128  -0.174   1.335  1.00  0.00           F  
HETATM    8  H1  UNL     1      -1.074   0.194  -1.135  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    8
CONECT    4    5    6    7
END
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SMILES for HMDB0256265 (Pentafluoroethane)

FC(F)C(F)(F)F
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INCHI for HMDB0256265 (Pentafluoroethane)

InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HFC 125MeSH
HFC-125MeSH
PentafluoroethaneMeSH
1,1,1,2,2-PentafluoroethaneMeSH
Chemical FormulaC2HF5
Average Molecular Weight120.022
Monoisotopic Molecular Weight119.999840847
IUPAC Name1,1,1,2,2-pentafluoroethane
Traditional Namepentafluoroethane
CAS Registry NumberNot Available
SMILES
FC(F)C(F)(F)F
InChI Identifier
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H
InChI KeyGTLACDSXYULKMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot 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
logP2.25ALOGPS
logP1.59ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity11.98 m³·mol⁻¹ChemAxon
Polarizability4.93 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]+124.97230932474
DeepCCS[M-H]-123.0530932474
DeepCCS[M-2H]-158.62430932474
DeepCCS[M+Na]+133.1530932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-116.432859911
AllCCS[M+Na-2H]-120.232859911
AllCCS[M+HCOO]-124.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentafluoroethaneFC(F)C(F)(F)F346.8Standard polar33892256
PentafluoroethaneFC(F)C(F)(F)F226.5Standard non polar33892256
PentafluoroethaneFC(F)C(F)(F)F255.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-7900000000-13856af31eca0bf616262021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluoroethane 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 - Pentafluoroethane 10V, Positive-QTOFsplash10-00di-0900000000-975df27898fbb12530282016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoroethane 20V, Positive-QTOFsplash10-00di-0900000000-f55c30caa6468526b4302016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoroethane 40V, Positive-QTOFsplash10-0udi-0900000000-49e34ceab311e2496c532016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoroethane 10V, Negative-QTOFsplash10-014i-0900000000-89bf997058af823f008e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoroethane 20V, Negative-QTOFsplash10-014i-0900000000-89bf997058af823f008e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentafluoroethane 40V, Negative-QTOFsplash10-014i-0900000000-89bf997058af823f008e2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID9256
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]