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Showing metabocard for Chlorofluoromethane (HMDB0250115)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:21 UTC
Update Date2021-09-26 23:01:22 UTC
HMDB IDHMDB0250115
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorofluoromethane
Descriptionchloro(fluoro)methane belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. chloro(fluoro)methane is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorofluoromethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorofluoromethane 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 HMDB0250115 (Chlorofluoromethane)


  Mrv1572004191603412D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
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3D MOL for HMDB0250115 (Chlorofluoromethane)

HMDB0250115
     RDKit          3D
Chlorofluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.7873    1.1165   -0.1396 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.0693    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.2261   -0.0158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -0.5191    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.7543   -0.8127 H   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 HMDB0250115 (Chlorofluoromethane)


  Mrv1572004191603412D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
HMDB0250115

> <DATABASE_NAME>
hmdb

> <SMILES>
FCCl

> <INCHI_IDENTIFIER>
InChI=1S/CH2ClF/c2-1-3/h1H2

> <INCHI_KEY>
XWCDCDSDNJVCLO-UHFFFAOYSA-N

> <FORMULA>
CH2ClF

> <MOLECULAR_WEIGHT>
68.48

> <EXACT_MASS>
67.9829059

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.605655943772879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(fluoro)methane

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.855510741

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.5198

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorofluoromethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250115 (Chlorofluoromethane)

HMDB0250115
     RDKit          3D
Chlorofluoromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.7873    1.1165   -0.1396 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.0693    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.2261   -0.0158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -0.5191    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.7543   -0.8127 H   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 HMDB0250115 (Chlorofluoromethane)

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       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    3  F   UNK     0       4.977  -1.334   0.000  0.00  0.00           F+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0250115 (Chlorofluoromethane)

COMPND    HMDB0250115
HETATM    1  F1  UNL     1      -0.787   1.117  -0.140  1.00  0.00           F  
HETATM    2  C1  UNL     1      -0.091  -0.069   0.005  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.657   0.226  -0.016  1.00  0.00          CL  
HETATM    4  H1  UNL     1      -0.403  -0.519   0.963  1.00  0.00           H  
HETATM    5  H2  UNL     1      -0.376  -0.754  -0.813  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0250115 (Chlorofluoromethane)

FCCl
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INCHI for HMDB0250115 (Chlorofluoromethane)

InChI=1S/CH2ClF/c2-1-3/h1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChlorofluoromethaneMeSH
FluorochloromethaneMeSH
Chemical FormulaCH2ClF
Average Molecular Weight68.48
Monoisotopic Molecular Weight67.9829059
IUPAC Namechloro(fluoro)methane
Traditional Namechlorofluoromethane
CAS Registry NumberNot Available
SMILES
FCCl
InChI Identifier
InChI=1S/CH2ClF/c2-1-3/h1H2
InChI KeyXWCDCDSDNJVCLO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Halomethane
  • Hydrocarbon derivative
  • Organofluoride
  • Organochloride
  • Alkyl fluoride
  • Alkyl chloride
  • 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
logP0.62ALOGPS
logP0.86ChemAxon
logS0.03ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.52 m³·mol⁻¹ChemAxon
Polarizability4.61 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]+118.73530932474
DeepCCS[M-H]-116.88330932474
DeepCCS[M-2H]-152.18130932474
DeepCCS[M+Na]+126.17830932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-173.732859911
AllCCS[M+Na-2H]-182.132859911
AllCCS[M+HCOO]-191.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChlorofluoromethaneFCCl512.5Standard polar33892256
ChlorofluoromethaneFCCl315.0Standard non polar33892256
ChlorofluoromethaneFCCl309.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorofluoromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-fe25b73ea824c43ab39f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorofluoromethane 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 - Chlorofluoromethane 10V, Positive-QTOFsplash10-014i-9000000000-242d2a944882ea58bde42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 20V, Positive-QTOFsplash10-014i-9000000000-242d2a944882ea58bde42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 40V, Positive-QTOFsplash10-014i-9000000000-242d2a944882ea58bde42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 10V, Negative-QTOFsplash10-014i-9000000000-0c02a50c98f9d062f6fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 20V, Negative-QTOFsplash10-014i-9000000000-0c02a50c98f9d062f6fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 40V, Negative-QTOFsplash10-014i-9000000000-0c02a50c98f9d062f6fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 10V, Positive-QTOFsplash10-014i-9000000000-4a188f04b827a58555d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 20V, Positive-QTOFsplash10-014i-9000000000-4a188f04b827a58555d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 40V, Positive-QTOFsplash10-014j-9000000000-b842af1150759ba125ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 10V, Negative-QTOFsplash10-014i-9000000000-fac0f7d81db03a7b7bff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 20V, Negative-QTOFsplash10-014i-9000000000-fac0f7d81db03a7b7bff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorofluoromethane 40V, Negative-QTOFsplash10-014i-9000000000-fac0f7d81db03a7b7bff2021-10-12Wishart 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 IDNot Available
KEGG Compound IDC19362
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11643
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 ]