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Showing metabocard for Dichlorodifluoromethane (HMDB0029570)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:13 UTC
Update Date2022-03-07 02:52:12 UTC
HMDB IDHMDB0029570
Secondary Accession Numbers
  • HMDB29570
Metabolite Identification
Common NameDichlorodifluoromethane
DescriptionDichlorodifluoromethane is a direct contact freezing agent for foods. Refrigerant, aerosol propellant Dichlorodifluoromethane (R-12), usually sold under the brand name Freon-12, is a chlorofluorocarbon halomethane (CFC), used as a refrigerant and aerosol spray propellant. Complying with the Montreal Protocol, its manufacture was banned in the United States along with many other countries in 1994 due to concerns about damage to the ozone layer. It is soluble in many organic solvents
Structure
Data?1582753437
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029570 (Dichlorodifluoromethane)


  Mrv0541 02241216582D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 F   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0029570 (Dichlorodifluoromethane)

HMDB0029570
     RDKit          3D
Dichlorodifluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0029   -0.9044   -1.0991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.0816   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -0.8483    1.1480 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.9288   -0.0330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    0.9056   -0.0130 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 HMDB0029570 (Dichlorodifluoromethane)


  Mrv0541 02241216582D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 F   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029570

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CCl2F2/c2-1(3,4)5

> <INCHI_KEY>
PXBRQCKWGAHEHS-UHFFFAOYSA-N

> <FORMULA>
CCl2F2

> <MOLECULAR_WEIGHT>
120.914

> <EXACT_MASS>
119.934511824

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.631653663682927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichlorodifluoromethane

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.4214237903333333

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
2.3038

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorodifluoromethane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029570 (Dichlorodifluoromethane)

HMDB0029570
     RDKit          3D
Dichlorodifluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0029   -0.9044   -1.0991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.0816   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -0.8483    1.1480 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.9288   -0.0330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    0.9056   -0.0130 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 HMDB0029570 (Dichlorodifluoromethane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0      -1.540   0.000   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       1.540   0.000   0.000  0.00  0.00           F+0
HETATM    5 Cl   UNK     0       0.000  -1.540   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0029570 (Dichlorodifluoromethane)

COMPND    HMDB0029570
HETATM    1  F1  UNL     1       0.003  -0.904  -1.099  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.003  -0.082  -0.003  1.00  0.00           C  
HETATM    3  F2  UNL     1      -0.022  -0.848   1.148  1.00  0.00           F  
HETATM    4 CL1  UNL     1      -1.455   0.929  -0.033  1.00  0.00          CL  
HETATM    5 CL2  UNL     1       1.477   0.906  -0.013  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0029570 (Dichlorodifluoromethane)

FC(F)(Cl)Cl
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INCHI for HMDB0029570 (Dichlorodifluoromethane)

InChI=1S/CCl2F2/c2-1(3,4)5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Algofrene type 2HMDB
Arcton 12HMDB
Arcton 6HMDB
CCL2f2HMDB
CF2CL2HMDB
CFC 12HMDB
Chlorofluorocarbon 12HMDB
Chlorofluoromethane (CCL2f2)HMDB
Dichloro(difluoro)methaneHMDB
Dichlorodifluoro-methaneHMDB
Dichlorodifluoromethane (NF)HMDB
DiclorodifluometanoHMDB
DifluorodichloromethaneHMDB
DwuchlorodwufluorometanHMDB
Dymel 12HMDB
Electro-CF 12HMDB
Eskimon 12HMDB
Forane 12HMDB
Freon 12HMDB
Freon F-12HMDB
Freon-12HMDB
Frigen 12HMDB
Fron 12HMDB
Genetron 12HMDB
Halocarbon 12HMDB
HalonHMDB
Halon 122HMDB
Isceon 122HMDB
Isot ron 2HMDB
Isotron 12HMDB
Isotron 2HMDB
Kaiser chemicals 12HMDB
Ledon 12HMDB
Propellant 12HMDB
Propellent 12HMDB
R 12 (Refrigerant)HMDB
R 12, RefrigerantHMDB
R12HMDB
Refrigerant 12HMDB
Refrigerant R 12HMDB
Refrigerant R12HMDB
SterethoxHMDB
Ucon 12HMDB
Ucon 12/halocarbon 12HMDB
Freon 12, 18F-labeledHMDB
Fluorocarbon-12HMDB
Cryosthesia -60CHMDB
FC 12HMDB
Chemical FormulaCCl2F2
Average Molecular Weight120.914
Monoisotopic Molecular Weight119.934511824
IUPAC Namedichlorodifluoromethane
Traditional Namedichlorodifluoromethane
CAS Registry Number75-71-8
SMILES
FC(F)(Cl)Cl
InChI Identifier
InChI=1S/CCl2F2/c2-1(3,4)5
InChI KeyPXBRQCKWGAHEHS-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 locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-158 °CNot Available
Boiling Point-29.77 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.28 mg/mL at 25 °CNot Available
LogP2.16Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.37 g/LALOGPS
logP2.06ALOGPS
logP2.42ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.3 m³·mol⁻¹ChemAxon
Polarizability6.63 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]+125.17430932474
DeepCCS[M-H]-123.04330932474
DeepCCS[M-2H]-159.03130932474
DeepCCS[M+Na]+133.52730932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-123.332859911
AllCCS[M+Na-2H]-128.832859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DichlorodifluoromethaneFC(F)(Cl)Cl618.5Standard polar33892256
DichlorodifluoromethaneFC(F)(Cl)Cl332.5Standard non polar33892256
DichlorodifluoromethaneFC(F)(Cl)Cl316.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dichlorodifluoromethane EI-B (Non-derivatized)splash10-000i-9000000000-7ce8490add18c2d34cdb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dichlorodifluoromethane EI-B (Non-derivatized)splash10-000i-9000000000-7ce8490add18c2d34cdb2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichlorodifluoromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uyi-4900000000-d9ecb6e559e4ac0b92ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichlorodifluoromethane 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 - Dichlorodifluoromethane 10V, Positive-QTOFsplash10-00di-0900000000-972f2b0f297391bee8542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 20V, Positive-QTOFsplash10-00di-0900000000-972f2b0f297391bee8542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 40V, Positive-QTOFsplash10-00di-0900000000-972f2b0f297391bee8542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 10V, Negative-QTOFsplash10-014i-0900000000-fa4c5d80e0cdc80957792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 20V, Negative-QTOFsplash10-014i-0900000000-fa4c5d80e0cdc80957792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 40V, Negative-QTOFsplash10-014i-0900000000-fa4c5d80e0cdc80957792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 10V, Positive-QTOFsplash10-00di-0900000000-3ff685d239190ad982fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 20V, Positive-QTOFsplash10-00di-0900000000-3ff685d239190ad982fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichlorodifluoromethane 40V, Positive-QTOFsplash10-00e9-5900000000-10d0e3114ac34d0ab8fa2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000725
KNApSAcK IDNot Available
Chemspider ID6151
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichlorodifluoromethane
METLIN IDNot Available
PubChem Compound6391
PDB IDNot Available
ChEBI ID52073
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Graupner K, Haughey SA, Field TA, Mayhew CA, Hoffmann TH, May O, Fedor J, Allan M, Fabrikant II, Illenberger E, Braun M, Ruf MW, Hotop H: Low-energy electron attachment to the dichlorodifluoromethane (CCl2F2) molecule. J Phys Chem A. 2010 Jan 28;114(3):1474-84. doi: 10.1021/jp9081992. [PubMed:20039623 ]
  2. Schrikker AC, Wesenhagen H, Luijendijk SC: Intrapulmonary gas mixing and dead space in artificially ventilated dogs. Pflugers Arch. 1995 Sep;430(5):862-70. [PubMed:7478944 ]
  3. Rybolt TR, Bivona KT, Thomas HE, O'Dell CM: Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface. J Colloid Interface Sci. 2009 Oct 1;338(1):287-92. doi: 10.1016/j.jcis.2009.06.001. Epub 2009 Jun 6. [PubMed:19560156 ]
  4. Tsai TR, Rose RA, Weidmann D, Wysocki G: Atmospheric vertical profiles of O3, N2O, CH4, CCl2F2, and H2O retrieved from external-cavity quantum-cascade laser heterodyne radiometer measurements. Appl Opt. 2012 Dec 20;51(36):8779-92. doi: 10.1364/AO.51.008779. [PubMed:23262617 ]
  5. Schrikker AC, Wesenhagen H, Luijendijk SC: Intrapulmonary gas mixing and pulmonary gas exchange in artificially ventilated dogs. Pflugers Arch. 1993 Oct;425(1-2):16-21. [PubMed:8272372 ]
  6. Gallegos P, Lutz J, Markwiese J, Ryti R, Mirenda R: Wildlife ecological screening levels for inhalation of volatile organic chemicals. Environ Toxicol Chem. 2007 Jun;26(6):1299-303. [PubMed:17571697 ]
  7. Anderson BJ, Bazant MZ, Tester JW, Trout BL: Application of the cell potential method to predict phase equilibria of multicomponent gas hydrate systems. J Phys Chem B. 2005 Apr 28;109(16):8153-63. [PubMed:16851953 ]
  8. Paulet G, Lessard Y: [The effect of difluorodichloromethane (FC 12) on isolated rat and rabbit heart]. C R Seances Soc Biol Fil. 1975;169(4):1048-53. [PubMed:129236 ]
  9. Rodriguez C, Linge K, Blair P, Busetti F, Devine B, Van Buynder P, Weinstein P, Cook A: Recycled water: potential health risks from volatile organic compounds and use of 1,4-dichlorobenzene as treatment performance indicator. Water Res. 2012 Jan 1;46(1):93-106. doi: 10.1016/j.watres.2011.10.032. Epub 2011 Oct 25. [PubMed:22078226 ]
  10. Tamai T, Inazu K, Aika K: Dichlorodifluoromethane decomposition to CO2 with simultaneous halogen fixation by calcium oxide based materials. Environ Sci Technol. 2006 Feb 1;40(3):823-9. [PubMed:16509324 ]
  11. Weidmann D, Tsai T, Macleod NA, Wysocki G: Atmospheric observations of multiple molecular species using ultra-high-resolution external cavity quantum cascade laser heterodyne radiometry. Opt Lett. 2011 Jun 1;36(11):1951-3. doi: 10.1364/OL.36.001951. [PubMed:21633412 ]
  12. Fabrizi G, Fioretti M, Rocca LM: Occupational exposure to complex mixtures of volatile organic compounds in ambient air: desorption from activated charcoal using accelerated solvent extraction can replace carbon disulfide? Anal Bioanal Chem. 2013 Jan;405(2-3):961-76. doi: 10.1007/s00216-012-6379-7. Epub 2012 Sep 12. [PubMed:22968683 ]
  13. Authors unspecified: Community air quality guides. Dichlorodifluoromethane. (Difluorodichloromethane, Fluorocarbon No. 12). CCl-2F2. Am Ind Hyg Assoc J. 1968 Sep-Oct;29(5):513-6. [PubMed:5727091 ]
  14. Sun H, Chen L, Yue Z, Sun G, Ma W: [Measurement of chlorodifluoromethane(HCFC-22) in the atmosphere by using an O2-induced electron capture detector (ECD)]. Huan Jing Ke Xue. 2001 Jul;22(4):21-4. [PubMed:11569107 ]
  15. Shan X, Chen XJ, Zhou LX, Li ZJ, Liu T, Xue XX, Xu KZ: High resolution electron momentum spectroscopy of dichlorodifluoromethane: unambiguous assignments of outer valence molecular orbitals. J Chem Phys. 2006 Oct 21;125(15):154307. [PubMed:17059255 ]
  16. Durakovic Z, Stilinovic L, Bakran I Jr: Electrocardiographic changes in rats after inhalation of dichlorotetrafluoroethane, Arcton 114, C2Cl2F4. Jpn Heart J. 1976 Nov;17(6):753-9. [PubMed:1011368 ]
  17. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .