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Showing metabocard for 1,1-Dichloro-2,2-difluoroethylene (HMDB0244018)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:13:13 UTC
Update Date2021-09-26 22:51:28 UTC
HMDB IDHMDB0244018
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1-Dichloro-2,2-difluoroethylene
Description1,1-Dichloro-2,2-difluoroethylene, also known as DCDFE, belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review a small amount of articles have been published on 1,1-Dichloro-2,2-difluoroethylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-dichloro-2,2-difluoroethylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Dichloro-2,2-difluoroethylene 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 HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)


  Mrv1652309102123132D          

  6  5  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)

HMDB0244018
     RDKit          3D
1,1-Dichloro-2,2-difluoroethylene
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.3105   -1.2711   -0.0805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0503   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    1.0748   -0.0204 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.0386    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.6172    0.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.4092    0.0148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
M  END
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3D SDF for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)


  Mrv1652309102123132D          

  6  5  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244018

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl2F2/c3-1(4)2(5)6

> <INCHI_KEY>
QDGONURINHVBEW-UHFFFAOYSA-N

> <FORMULA>
C2Cl2F2

> <MOLECULAR_WEIGHT>
132.92

> <EXACT_MASS>
131.9345117

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
7.761398983471091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloro-2,2-difluoroethene

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.040287194

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.505

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorodifluoroethylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)

HMDB0244018
     RDKit          3D
1,1-Dichloro-2,2-difluoroethylene
  6  5  0  0  0  0  0  0  0  0999 V2000
   -1.3105   -1.2711   -0.0805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0503   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    1.0748   -0.0204 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.0386    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.6172    0.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.4092    0.0148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
M  END
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PDB for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540   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 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM    5  F   UNK     0       2.310   1.334   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       2.310  -1.334   0.000  0.00  0.00           F+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)

COMPND    HMDB0244018
HETATM    1  F1  UNL     1      -1.311  -1.271  -0.081  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.710  -0.050  -0.026  1.00  0.00           C  
HETATM    3  F2  UNL     1      -1.457   1.075  -0.020  1.00  0.00           F  
HETATM    4  C2  UNL     1       0.586   0.039   0.021  1.00  0.00           C  
HETATM    5 CL1  UNL     1       1.326   1.617   0.091  1.00  0.00          CL  
HETATM    6 CL2  UNL     1       1.565  -1.409   0.015  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    4
CONECT    4    5    6
END
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SMILES for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)

FC(F)=C(Cl)Cl
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INCHI for HMDB0244018 (1,1-Dichloro-2,2-difluoroethylene)

InChI=1S/C2Cl2F2/c3-1(4)2(5)6
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Difluoro-2,2-dichloroethyleneHMDB
DCDFEHMDB
Chemical FormulaC2Cl2F2
Average Molecular Weight132.92
Monoisotopic Molecular Weight131.9345117
IUPAC Name1,1-dichloro-2,2-difluoroethene
Traditional Namedichlorodifluoroethylene
CAS Registry NumberNot Available
SMILES
FC(F)=C(Cl)Cl
InChI Identifier
InChI=1S/C2Cl2F2/c3-1(4)2(5)6
InChI KeyQDGONURINHVBEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl fluorides
Direct ParentVinyl fluorides
Alternative Parents
Substituents
  • Chlorofluorocarbon
  • Fluoroalkene
  • Chloroalkene
  • Haloalkene
  • Vinyl fluoride
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • 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
logP2.29ALOGPS
logP2.04ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.5 m³·mol⁻¹ChemAxon
Polarizability7.76 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]+124.36430932474
DeepCCS[M-H]-122.21330932474
DeepCCS[M-2H]-158.14830932474
DeepCCS[M+Na]+132.81430932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-127.532859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-137.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.4.38 minutes32390414
Predicted by Siyang on May 30, 202213.1985 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1283.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid516.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid219.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid416.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid513.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)540.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid863.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid330.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid999.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate764.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA465.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water272.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-Dichloro-2,2-difluoroethyleneFC(F)=C(Cl)Cl780.6Standard polar33892256
1,1-Dichloro-2,2-difluoroethyleneFC(F)=C(Cl)Cl387.7Standard non polar33892256
1,1-Dichloro-2,2-difluoroethyleneFC(F)=C(Cl)Cl499.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1900000000-41f0f19d8e6bfc8a5a942021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene 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 - 1,1-Dichloro-2,2-difluoroethylene 10V, Positive-QTOFsplash10-001i-0900000000-0cc6b3cedaabb97ba03b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene 20V, Positive-QTOFsplash10-001i-0900000000-0cc6b3cedaabb97ba03b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dichloro-2,2-difluoroethylene 40V, Positive-QTOFsplash10-01qa-5900000000-586feb7e6b8569e8a2272021-10-12Wishart 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 ID21106435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichlorodifluoroethylene
METLIN IDNot Available
PubChem Compound6592
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 ]