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Showing metabocard for Trichlorofluoromethane (HMDB0259173)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:39:02 UTC
Update Date2021-09-26 23:16:34 UTC
HMDB IDHMDB0259173
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrichlorofluoromethane
Descriptiontrichlorofluoromethane, also known as fluorotrichloromethane or freon 11, belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. Based on a literature review a significant number of articles have been published on trichlorofluoromethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trichlorofluoromethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trichlorofluoromethane 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 HMDB0259173 (Trichlorofluoromethane)


  Mrv1572004191601092D          

  5  4  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
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  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  1  1  0  0  0  0
M  END
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3D MOL for HMDB0259173 (Trichlorofluoromethane)

HMDB0259173
     RDKit          3D
Trichlorofluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.2033   -0.0024    1.4423 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.0120    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.2043   -0.6256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.4308   -0.3488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    1.6254   -0.5525 Cl  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
M  END
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3D SDF for HMDB0259173 (Trichlorofluoromethane)


  Mrv1572004191601092D          

  5  4  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
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  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  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259173

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/CCl3F/c2-1(3,4)5

> <INCHI_KEY>
CYRMSUTZVYGINF-UHFFFAOYSA-N

> <FORMULA>
CCl3F

> <MOLECULAR_WEIGHT>
137.36

> <EXACT_MASS>
135.9049613

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.54868149895298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(fluoro)methane

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.7090130379999997

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
2.3038

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichlorofluoromethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259173 (Trichlorofluoromethane)

HMDB0259173
     RDKit          3D
Trichlorofluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.2033   -0.0024    1.4423 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.0120    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.2043   -0.6256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.4308   -0.3488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    1.6254   -0.5525 Cl  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
M  END
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PDB for HMDB0259173 (Trichlorofluoromethane)

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 Cl   UNK     0       1.540  -1.540   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       1.540   1.540   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.080  -0.000   0.000  0.00  0.00          Cl+0
HETATM    5  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0259173 (Trichlorofluoromethane)

COMPND    HMDB0259173
HETATM    1  F1  UNL     1      -0.203  -0.002   1.442  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.009   0.012   0.085  1.00  0.00           C  
HETATM    3 CL1  UNL     1      -1.092  -1.204  -0.626  1.00  0.00          CL  
HETATM    4 CL2  UNL     1       1.660  -0.431  -0.349  1.00  0.00          CL  
HETATM    5 CL3  UNL     1      -0.356   1.625  -0.553  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0259173 (Trichlorofluoromethane)

FC(Cl)(Cl)Cl
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INCHI for HMDB0259173 (Trichlorofluoromethane)

InChI=1S/CCl3F/c2-1(3,4)5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CFC-11ChEBI
Eskimon 11ChEBI
FluorochloroformChEBI
FluorotrichloromethaneChEBI
Freon 11ChEBI
MonofluorotrichloromethaneChEBI
R-11ChEBI
Refrigerant 11ChEBI
TrichlorofluorocarbonChEBI
TrichloromonofluoromethaneChEBI
FC-11MeSH
Genetron 11MeSH
TrichlorofluoromethaneMeSH
Trichlorofluoromethane hydrateMeSH
Trichlorofluoromethane, (18)F-labeledMeSH
Chemical FormulaCCl3F
Average Molecular Weight137.36
Monoisotopic Molecular Weight135.9049613
IUPAC Nametrichloro(fluoro)methane
Traditional Nametrichlorofluoromethane
CAS Registry NumberNot Available
SMILES
FC(Cl)(Cl)Cl
InChI Identifier
InChI=1S/CCl3F/c2-1(3,4)5
InChI KeyCYRMSUTZVYGINF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl chlorides
Direct ParentChlorofluorocarbons
Alternative Parents
Substituents
  • Chlorofluorocarbon
  • Halomethane
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP2.71ChemAxon
logS-1.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.3 m³·mol⁻¹ChemAxon
Polarizability8.55 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]+127.06630932474
DeepCCS[M-H]-124.7330932474
DeepCCS[M-2H]-160.86130932474
DeepCCS[M+Na]+135.33330932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+129.532859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TrichlorofluoromethaneFC(Cl)(Cl)Cl761.3Standard polar33892256
TrichlorofluoromethaneFC(Cl)(Cl)Cl494.0Standard non polar33892256
TrichlorofluoromethaneFC(Cl)(Cl)Cl474.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trichlorofluoromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-0900000000-ef3d7b55570da87ccc842021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trichlorofluoromethane 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 - Trichlorofluoromethane 10V, Positive-QTOFsplash10-000i-0900000000-5d9eb33be39ccea55f672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichlorofluoromethane 20V, Positive-QTOFsplash10-000i-0900000000-5d9eb33be39ccea55f672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichlorofluoromethane 40V, Positive-QTOFsplash10-000i-0900000000-5d9eb33be39ccea55f672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichlorofluoromethane 10V, Negative-QTOFsplash10-001i-0900000000-5b54acb1fd434b312c2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichlorofluoromethane 20V, Negative-QTOFsplash10-001i-0900000000-5b54acb1fd434b312c2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichlorofluoromethane 40V, Negative-QTOFsplash10-001i-0900000000-5b54acb1fd434b312c2a2016-08-03Wishart 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 ID6149
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrichlorofluoromethane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID48236
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 ]