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Showing metabocard for Hexafluoropropene (HMDB0253134)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:20:31 UTC
Update Date2021-09-26 23:06:09 UTC
HMDB IDHMDB0253134
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexafluoropropene
DescriptionHexafluoropropene belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review very few articles have been published on Hexafluoropropene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexafluoropropene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexafluoropropene 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 HMDB0253134 (Hexafluoropropene)


  Mrv1572004191602422D          

  9  8  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
    0.0000    0.0000    0.0000 C   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
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
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3D MOL for HMDB0253134 (Hexafluoropropene)

HMDB0253134
     RDKit          3D
Hexafluoropropene
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4746    0.9531    1.0089 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -0.0490    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.7029   -0.3017 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.4347   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -1.4534   -1.2608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.2850    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    0.8347   -1.0158 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.1965    1.0627 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -0.6293    0.6546 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  END
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3D SDF for HMDB0253134 (Hexafluoropropene)


  Mrv1572004191602422D          

  9  8  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
    0.0000    0.0000    0.0000 C   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
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253134

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9

> <INCHI_KEY>
HCDGVLDPFQMKDK-UHFFFAOYSA-N

> <FORMULA>
C3F6

> <MOLECULAR_WEIGHT>
150.023

> <EXACT_MASS>
149.990418978

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.070428012708406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexafluoroprop-1-ene

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.8124412536666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.839199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexafluoropropylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253134 (Hexafluoropropene)

HMDB0253134
     RDKit          3D
Hexafluoropropene
  9  8  0  0  0  0  0  0  0  0999 V2000
    1.4746    0.9531    1.0089 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -0.0490    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.7029   -0.3017 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.4347   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -1.4534   -1.2608 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.2850    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    0.8347   -1.0158 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    1.1965    1.0627 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -0.6293    0.6546 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  END
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PDB for HMDB0253134 (Hexafluoropropene)

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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0       2.310  -1.334   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0      -0.770  -1.334   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -0.770   1.334   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       3.080   2.667   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       3.644   0.564   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       0.976   2.104   0.000  0.00  0.00           F+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0253134 (Hexafluoropropene)

COMPND    HMDB0253134
HETATM    1  F1  UNL     1       1.475   0.953   1.009  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.323  -0.049   0.121  1.00  0.00           C  
HETATM    3  F2  UNL     1       2.429  -0.703  -0.302  1.00  0.00           F  
HETATM    4  C2  UNL     1       0.155  -0.435  -0.366  1.00  0.00           C  
HETATM    5  F3  UNL     1       0.061  -1.453  -1.261  1.00  0.00           F  
HETATM    6  C3  UNL     1      -1.076   0.285   0.097  1.00  0.00           C  
HETATM    7  F4  UNL     1      -1.660   0.835  -1.016  1.00  0.00           F  
HETATM    8  F5  UNL     1      -0.752   1.197   1.063  1.00  0.00           F  
HETATM    9  F6  UNL     1      -1.954  -0.629   0.655  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    4
CONECT    4    5    6
CONECT    6    7    8    9
END
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SMILES for HMDB0253134 (Hexafluoropropene)

FC(F)=C(F)C(F)(F)F
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INCHI for HMDB0253134 (Hexafluoropropene)

InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HexafluoropropeneMeSH
Chemical FormulaC3F6
Average Molecular Weight150.023
Monoisotopic Molecular Weight149.990418978
IUPAC Namehexafluoroprop-1-ene
Traditional Namehexafluoropropylene
CAS Registry NumberNot Available
SMILES
FC(F)=C(F)C(F)(F)F
InChI Identifier
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9
InChI KeyHCDGVLDPFQMKDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl fluorides
Direct ParentVinyl fluorides
Alternative Parents
Substituents
  • Fluoroalkene
  • Haloalkene
  • Vinyl fluoride
  • 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
logP1.84ALOGPS
logP1.81ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.84 m³·mol⁻¹ChemAxon
Polarizability6.07 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]+130.98830932474
DeepCCS[M-H]-128.69830932474
DeepCCS[M-2H]-164.62130932474
DeepCCS[M+Na]+139.45730932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.632859911
AllCCS[M-H]-116.132859911
AllCCS[M+Na-2H]-118.632859911
AllCCS[M+HCOO]-121.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexafluoropropeneFC(F)=C(F)C(F)(F)F422.3Standard polar33892256
HexafluoropropeneFC(F)=C(F)C(F)(F)F282.9Standard non polar33892256
HexafluoropropeneFC(F)=C(F)C(F)(F)F263.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoropropene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-2900000000-0257f91ec4f3e172701f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoropropene 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 - Hexafluoropropene 10V, Positive-QTOFsplash10-0udi-0900000000-4fd683b96d7ff3eb5f902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 20V, Positive-QTOFsplash10-0udi-0900000000-4fd683b96d7ff3eb5f902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 40V, Positive-QTOFsplash10-0udi-0900000000-4fd683b96d7ff3eb5f902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 10V, Negative-QTOFsplash10-0002-0900000000-fc98c18b425fb66b9a7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 20V, Negative-QTOFsplash10-0002-0900000000-fc98c18b425fb66b9a7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 40V, Negative-QTOFsplash10-0002-0900000000-fc98c18b425fb66b9a7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 10V, Positive-QTOFsplash10-0udi-0900000000-bf55a2a3075b8158bf2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 20V, Positive-QTOFsplash10-0udi-0900000000-bf55a2a3075b8158bf2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropene 40V, Positive-QTOFsplash10-0udi-0900000000-1a83ecafe747b62e07ea2021-10-12Wishart 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 ID8001
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexafluoropropylene
METLIN IDNot Available
PubChem Compound8302
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 ]