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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:20:28 UTC

Update Date

2021-09-26 23:06:09 UTC

HMDB ID

HMDB0253133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexafluorobenzene

Description

hexafluorobenzene belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Based on a literature review a significant number of articles have been published on hexafluorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexafluorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexafluorobenzene 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0       0.000   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
HETATM   10  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4,5,6-Hexafluorobenzene	ChEBI
Hexafluorbenzol	ChEBI
Perfluorobenzene	ChEBI

Chemical Formula

C₆F₆

Average Molecular Weight

186.0546

Monoisotopic Molecular Weight

185.99041923

IUPAC Name

hexafluorobenzene

Traditional Name

hexafluorobenzene

CAS Registry Number

Not Available

SMILES

FC1=C(F)C(F)=C(F)C(F)=C1F

InChI Identifier

InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9

InChI Key

ZQBFAOFFOQMSGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

Alternative Parents

Substituents

Fluorobenzene
Aryl halide
Aryl fluoride
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

fluorocarbon (CHEBI:38589 )
fluorobenzenes (CHEBI:38589 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.33	ALOGPS
logP	2.83	ChemAxon
logS	-2.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	27.36 m³·mol⁻¹	ChemAxon
Polarizability	9.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	136.335	30932474
DeepCCS	[M-H]-	133.549	30932474
DeepCCS	[M-2H]-	169.866	30932474
DeepCCS	[M+Na]+	145.404	30932474
AllCCS	[M+H]+	133.7	32859911
AllCCS	[M+H-H2O]+	129.3	32859911
AllCCS	[M+NH4]+	137.8	32859911
AllCCS	[M+Na]+	138.9	32859911
AllCCS	[M-H]-	116.1	32859911
AllCCS	[M+Na-2H]-	116.6	32859911
AllCCS	[M+HCOO]-	117.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexafluorobenzene	FC1=C(F)C(F)=C(F)C(F)=C1F	926.1	Standard polar	33892256
Hexafluorobenzene	FC1=C(F)C(F)=C(F)C(F)=C1F	598.1	Standard non polar	33892256
Hexafluorobenzene	FC1=C(F)C(F)=C(F)C(F)=C1F	673.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexafluorobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900000000-91fb1a24a60870b19cb1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexafluorobenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexafluorobenzene 10V, Positive-QTOF	splash10-000i-0900000000-945e5cb3032ad1252830	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexafluorobenzene 20V, Positive-QTOF	splash10-000i-0900000000-945e5cb3032ad1252830	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexafluorobenzene 40V, Positive-QTOF	splash10-000i-0900000000-945e5cb3032ad1252830	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13836549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hexafluorobenzene

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38589

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Hexafluorobenzene (HMDB0253133)

MOL for HMDB0253133 (Hexafluorobenzene)

3D MOL for HMDB0253133 (Hexafluorobenzene)

3D SDF for HMDB0253133 (Hexafluorobenzene)

3D-SDF for HMDB0253133 (Hexafluorobenzene)

PDB for HMDB0253133 (Hexafluorobenzene)

3D PDB for HMDB0253133 (Hexafluorobenzene)

SMILES for HMDB0253133 (Hexafluorobenzene)

INCHI for HMDB0253133 (Hexafluorobenzene)

Structure for HMDB0253133 (Hexafluorobenzene)

3D Structure for HMDB0253133 (Hexafluorobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra