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Showing metabocard for Hexafluoropropylene oxide (HMDB0253135)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:20:35 UTC
Update Date2021-09-26 23:06:09 UTC
HMDB IDHMDB0253135
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexafluoropropylene oxide
DescriptionHexafluoropropylene oxide, also known as fomblin y 04, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Based on a literature review very few articles have been published on Hexafluoropropylene oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexafluoropropylene oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexafluoropropylene oxide 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 HMDB0253135 (Hexafluoropropylene oxide)


  Mrv1652306031609002D          

 10 10  0  0  0  0            999 V2000
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.4565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -1.4506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.4949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.7814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   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
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
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3D MOL for HMDB0253135 (Hexafluoropropylene oxide)

HMDB0253135
     RDKit          3D
Hexafluoropropylene oxide
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.2812   -1.3177    0.6107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.1810   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    0.6115    0.1938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.4723   -1.4997 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.5977    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    1.7534   -0.6333 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.5229    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.2265    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.5754    0.3202 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.2873   -0.3570 F   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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8  5  1  0
M  END
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3D SDF for HMDB0253135 (Hexafluoropropylene oxide)


  Mrv1652306031609002D          

 10 10  0  0  0  0            999 V2000
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    0.4565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -1.4506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.4949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.7814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   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
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253135

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1(F)OC1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1

> <INCHI_KEY>
PGFXOWRDDHCDTE-UHFFFAOYSA-N

> <FORMULA>
C3F6O

> <MOLECULAR_WEIGHT>
166.022

> <EXACT_MASS>
165.985333598

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.93418069182679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3-trifluoro-3-(trifluoromethyl)oxirane

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.3866733033333327

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923540979204995

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
16.815299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexafluoropropylene oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253135 (Hexafluoropropylene oxide)

HMDB0253135
     RDKit          3D
Hexafluoropropylene oxide
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.2812   -1.3177    0.6107 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.1810   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    0.6115    0.1938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -0.4723   -1.4997 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.5977    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    1.7534   -0.6333 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514    0.5229    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.2265    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.5754    0.3202 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.2873   -0.3570 F   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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8  5  1  0
M  END
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PDB for HMDB0253135 (Hexafluoropropylene oxide)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.482  -1.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0       2.662   0.852   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       1.749  -2.708   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       2.999  -0.924   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0      -0.035  -1.459   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       1.624   2.649   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0      -0.735   2.649   0.000  0.00  0.00           F+0
HETATM   10  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1    2    3    4   10                                             
CONECT    2    1    5    6    7                                             
CONECT    3    1    8    9   10                                             
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    1    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0253135 (Hexafluoropropylene oxide)

COMPND    HMDB0253135
HETATM    1  F1  UNL     1      -1.281  -1.318   0.611  1.00  0.00           F  
HETATM    2  C1  UNL     1      -1.211  -0.181  -0.132  1.00  0.00           C  
HETATM    3  F2  UNL     1      -2.306   0.612   0.194  1.00  0.00           F  
HETATM    4  F3  UNL     1      -1.269  -0.472  -1.500  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.060   0.598   0.085  1.00  0.00           C  
HETATM    6  F4  UNL     1       0.193   1.753  -0.633  1.00  0.00           F  
HETATM    7  O1  UNL     1       0.751   0.523   1.262  1.00  0.00           O  
HETATM    8  C3  UNL     1       1.337  -0.226   0.150  1.00  0.00           C  
HETATM    9  F5  UNL     1       1.232  -1.575   0.320  1.00  0.00           F  
HETATM   10  F6  UNL     1       2.495   0.287  -0.357  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    7    8
CONECT    8    9   10
END
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SMILES for HMDB0253135 (Hexafluoropropylene oxide)

FC(F)(F)C1(F)OC1(F)F
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INCHI for HMDB0253135 (Hexafluoropropylene oxide)

InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Fomblin y 04MeSH
Fomblin y-04MeSH
Chemical FormulaC3F6O
Average Molecular Weight166.022
Monoisotopic Molecular Weight165.985333598
IUPAC Name2,2,3-trifluoro-3-(trifluoromethyl)oxirane
Traditional Namehexafluoropropylene oxide
CAS Registry NumberNot Available
SMILES
FC(F)(F)C1(F)OC1(F)F
InChI Identifier
InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1
InChI KeyPGFXOWRDDHCDTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Oxirane
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP2.51ALOGPS
logP2.39ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity16.82 m³·mol⁻¹ChemAxon
Polarizability6.93 ųChemAxon
Number of Rings1ChemAxon
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]+132.29330932474
DeepCCS[M-H]-129.74230932474
DeepCCS[M-2H]-165.66630932474
DeepCCS[M+Na]+140.68330932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.432859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.832859911
AllCCS[M-H]-115.632859911
AllCCS[M+Na-2H]-117.132859911
AllCCS[M+HCOO]-118.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexafluoropropylene oxideFC(F)(F)C1(F)OC1(F)F547.7Standard polar33892256
Hexafluoropropylene oxideFC(F)(F)C1(F)OC1(F)F437.8Standard non polar33892256
Hexafluoropropylene oxideFC(F)(F)C1(F)OC1(F)F403.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoropropylene oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-8900000000-5fd1c3384cea0090b8a42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexafluoropropylene oxide 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 - Hexafluoropropylene oxide 10V, Positive-QTOFsplash10-014i-0900000000-68e96e62d14aad5bdd552019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropylene oxide 20V, Positive-QTOFsplash10-014i-0900000000-ab3f3ef6dc9397f8396f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropylene oxide 40V, Positive-QTOFsplash10-0002-3900000000-1a2d51721b0a753815672019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropylene oxide 10V, Positive-QTOFsplash10-014i-0900000000-a898a42dbe4d3a82eadb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropylene oxide 20V, Positive-QTOFsplash10-014i-0900000000-a898a42dbe4d3a82eadb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexafluoropropylene oxide 40V, Positive-QTOFsplash10-014i-0900000000-a898a42dbe4d3a82eadb2021-10-12Wishart 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 ID9499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexafluoropropylene oxide
METLIN IDNot Available
PubChem Compound9883
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 ]