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Showing metabocard for 1,1,1-Trichloro-2,2,2-trifluoroethane (HMDB0244032)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:13:55 UTC
Update Date2021-09-26 22:51:29 UTC
HMDB IDHMDB0244032
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,1-Trichloro-2,2,2-trifluoroethane
Description1,1,1-Trichloro-2,2,2-trifluoroethane, also known as freon 113A or CFC-113a, 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 very few articles have been published on 1,1,1-Trichloro-2,2,2-trifluoroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1-trichloro-2,2,2-trifluoroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1-Trichloro-2,2,2-trifluoroethane 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 HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

  Mrv1572004191601102D          

  8  7  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Cl  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  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
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3D MOL for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

HMDB0244032
     RDKit          3D
1,1,1-Trichloro-2,2,2-trifluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.2699   -1.2697   -0.3295 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.0035   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    0.7860   -1.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    0.5580    0.9560 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.0067    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6474    0.2840 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.9215    1.6041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.8034   -1.1771 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
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
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3D SDF for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

  Mrv1572004191601102D          

  8  7  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Cl  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  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244032

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8

> <INCHI_KEY>
BOSAWIQFTJIYIS-UHFFFAOYSA-N

> <FORMULA>
C2Cl3F3

> <MOLECULAR_WEIGHT>
187.37

> <EXACT_MASS>
185.9017676

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.686581806148917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trichloro-2,2,2-trifluoroethane

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.7017772043333332

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.3736

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichlorotrifluoroethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

HMDB0244032
     RDKit          3D
1,1,1-Trichloro-2,2,2-trifluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.2699   -1.2697   -0.3295 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.0035   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    0.7860   -1.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    0.5580    0.9560 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.0067    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    1.6474    0.2840 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.9215    1.6041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.8034   -1.1771 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
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  END
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PDB for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       1.540  -3.080   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.080  -1.540   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       0.000  -1.540   0.000  0.00  0.00          Cl+0
HETATM    6  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       3.080  -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
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7    8                                             
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

COMPND    HMDB0244032
HETATM    1  F1  UNL     1      -1.270  -1.270  -0.330  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.794  -0.003  -0.180  1.00  0.00           C  
HETATM    3  F2  UNL     1      -1.140   0.786  -1.245  1.00  0.00           F  
HETATM    4  F3  UNL     1      -1.390   0.558   0.956  1.00  0.00           F  
HETATM    5  C2  UNL     1       0.696   0.007   0.088  1.00  0.00           C  
HETATM    6 CL1  UNL     1       1.328   1.647   0.284  1.00  0.00          CL  
HETATM    7 CL2  UNL     1       0.948  -0.922   1.604  1.00  0.00          CL  
HETATM    8 CL3  UNL     1       1.622  -0.803  -1.177  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
END
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SMILES for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

FC(F)(F)C(Cl)(Cl)Cl
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INCHI for HMDB0244032 (1,1,1-Trichloro-2,2,2-trifluoroethane)

InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Freon 113aHMDB
CFC-113aHMDB
1,1,1-Trichloro-2,2,2-trifluoroethaneMeSH
Chemical FormulaC2Cl3F3
Average Molecular Weight187.37
Monoisotopic Molecular Weight185.9017676
IUPAC Name1,1,1-trichloro-2,2,2-trifluoroethane
Traditional Nametrichlorotrifluoroethane
CAS Registry NumberNot Available
SMILES
FC(F)(F)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
InChI KeyBOSAWIQFTJIYIS-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
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP3.17ALOGPS
logP2.7ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.37 m³·mol⁻¹ChemAxon
Polarizability10.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 ID9258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1,1-Trichloro-2,2,2-trifluoroethane
METLIN IDNot Available
PubChem Compound9635
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 ]