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Showing metabocard for 1,1,1,3,3,3-Hexafluoropropane (HMDB0244039)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:14:15 UTC
Update Date2021-09-26 22:51:30 UTC
HMDB IDHMDB0244039
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,1,3,3,3-Hexafluoropropane
Description1,1,1,3,3,3-Hexafluoropropane, also known as 1,1,1,3,3,3-HFP, 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 1,1,1,3,3,3-Hexafluoropropane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1,3,3,3-hexafluoropropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1,3,3,3-Hexafluoropropane 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 HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)


  Mrv1572004191604082D          

  9  8  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
    0.1105   -1.2375    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
   -0.6039   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    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  2  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 HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)

HMDB0244039
     RDKit          3D
1,1,1,3,3,3-Hexafluoropropane
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.8249   -0.9536    1.4222 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.4986    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.0811    0.0694 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -1.5150   -0.7409 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.6443   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.1026   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.0902   -0.3453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.4811    1.1449 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8934   -1.0317 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.1563   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    1.4293    0.6585 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)


  Mrv1572004191604082D          

  9  8  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
    0.1105   -1.2375    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
   -0.6039   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    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  2  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>
HMDB0244039

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)CC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2

> <INCHI_KEY>
NSGXIBWMJZWTPY-UHFFFAOYSA-N

> <FORMULA>
C3H2F6

> <MOLECULAR_WEIGHT>
152.039

> <EXACT_MASS>
152.006069042

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.959820119630327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoropropane

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.133194774333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
17.320999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,3,3,3-hexafluoropropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)

HMDB0244039
     RDKit          3D
1,1,1,3,3,3-Hexafluoropropane
 11 10  0  0  0  0  0  0  0  0999 V2000
    0.8249   -0.9536    1.4222 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.4986    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.0811    0.0694 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -1.5150   -0.7409 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    0.6443   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.1026   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.0902   -0.3453 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.4811    1.1449 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8934   -1.0317 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    1.1563   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    1.4293    0.6585 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)

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       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0      -1.127  -3.080   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       0.976  -3.644   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0      -0.564  -0.976   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5    6                                             
CONECT    3    1    7    8    9                                             
CONECT    4    2                                                            
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 HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)

COMPND    HMDB0244039
HETATM    1  F1  UNL     1       0.825  -0.954   1.422  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.144  -0.499   0.147  1.00  0.00           C  
HETATM    3  F2  UNL     1       2.459  -0.081   0.069  1.00  0.00           F  
HETATM    4  F3  UNL     1       0.870  -1.515  -0.741  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.210   0.644  -0.151  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.209   0.103  -0.084  1.00  0.00           C  
HETATM    7  F4  UNL     1      -2.128   1.090  -0.345  1.00  0.00           F  
HETATM    8  F5  UNL     1      -1.450  -0.481   1.145  1.00  0.00           F  
HETATM    9  F6  UNL     1      -1.402  -0.893  -1.032  1.00  0.00           F  
HETATM   10  H1  UNL     1       0.421   1.156  -1.089  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.260   1.429   0.658  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6   10   11
CONECT    6    7    8    9
END
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SMILES for HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)

FC(F)(F)CC(F)(F)F
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INCHI for HMDB0244039 (1,1,1,3,3,3-Hexafluoropropane)

InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,3,3,3-HFPHMDB
Chemical FormulaC3H2F6
Average Molecular Weight152.039
Monoisotopic Molecular Weight152.006069042
IUPAC Name1,1,1,3,3,3-hexafluoropropane
Traditional Name1,1,1,3,3,3-hexafluoropropane
CAS Registry NumberNot Available
SMILES
FC(F)(F)CC(F)(F)F
InChI Identifier
InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
InChI KeyNSGXIBWMJZWTPY-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
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
logP2.17ALOGPS
logP2.13ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.32 m³·mol⁻¹ChemAxon
Polarizability6.96 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]+131.18130932474
DeepCCS[M-H]-128.84830932474
DeepCCS[M-2H]-165.06230932474
DeepCCS[M+Na]+139.95630932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+128.032859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-118.132859911
AllCCS[M+Na-2H]-120.632859911
AllCCS[M+HCOO]-123.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1,1,3,3,3-HexafluoropropaneFC(F)(F)CC(F)(F)F476.3Standard polar33892256
1,1,1,3,3,3-HexafluoropropaneFC(F)(F)CC(F)(F)F253.8Standard non polar33892256
1,1,1,3,3,3-HexafluoropropaneFC(F)(F)CC(F)(F)F277.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-3900000000-ed71fd101c10f121d5952021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 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 - 1,1,1,3,3,3-Hexafluoropropane 10V, Positive-QTOFsplash10-0udi-0900000000-1932418813fd1bfb8e132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 20V, Positive-QTOFsplash10-0udi-0900000000-568b35fabbd98ddc08c92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 40V, Positive-QTOFsplash10-01q9-0900000000-2dcfc77261fe25d152fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 10V, Negative-QTOFsplash10-0udi-0900000000-9a7c5be3e73db0275e0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 20V, Negative-QTOFsplash10-0udi-0900000000-0f39a5c43924a8dc0d912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 40V, Negative-QTOFsplash10-001i-0900000000-acf4fe1b85fac45dbbba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 10V, Positive-QTOFsplash10-0udi-0900000000-499d086bf200f2476a4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 20V, Positive-QTOFsplash10-0ue9-0900000000-524abe3beca86cd94a1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 40V, Positive-QTOFsplash10-0ue9-1900000000-51bd2e4e4d6f3a4410d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 10V, Negative-QTOFsplash10-0udi-0900000000-a6ac93b78762d1c8ddde2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 20V, Negative-QTOFsplash10-0udi-0900000000-a6ac93b78762d1c8ddde2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,1,3,3,3-Hexafluoropropane 40V, Negative-QTOFsplash10-0udi-0900000000-a6ac93b78762d1c8ddde2021-10-12Wishart 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 ID12199
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1,1,3,3,3-Hexafluoropropane
METLIN IDNot Available
PubChem Compound12722
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 ]