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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

$$$$
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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
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
Predicted Chromatographic Properties
Spectra
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