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Showing metabocard for Dichloromethylene (HMDB0251189)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:31:07 UTC
Update Date2021-09-26 23:03:03 UTC
HMDB IDHMDB0251189
Secondary Accession NumbersNone
Metabolite Identification
Common NameDichloromethylene
Descriptiondichlorocarbene, also known as dichloromethylene, belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. Based on a literature review very few articles have been published on dichlorocarbene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dichloromethylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dichloromethylene 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 HMDB0251189 (Dichloromethylene)


  Mrv1652309112110312D          

  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  RAD  1   1   1
M  END
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3D MOL for HMDB0251189 (Dichloromethylene)

HMDB0251189
     RDKit          3D
Dichloromethylene
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.4539   -0.3372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6745   -0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
   -1.4538   -0.3373   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
M  RAD  1   2   3
M  END
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3D SDF for HMDB0251189 (Dichloromethylene)


  Mrv1652309112110312D          

  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  RAD  1   1   1
M  END
> <DATABASE_ID>
HMDB0251189

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl[C]Cl

> <INCHI_IDENTIFIER>
InChI=1S/CCl2/c2-1-3

> <INCHI_KEY>
PFBUKDPBVNJDEW-UHFFFAOYSA-N

> <FORMULA>
CCl2

> <MOLECULAR_WEIGHT>
82.91

> <EXACT_MASS>
81.9377054

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.858953534873043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloromethylidene

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.07089999999999999

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
15.7712

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloromethylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251189 (Dichloromethylene)

HMDB0251189
     RDKit          3D
Dichloromethylene
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.4539   -0.3372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6745   -0.0000 C   0  0  0  0  0  2  0  0  0  0  0  0
   -1.4538   -0.3373   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
M  RAD  1   2   3
M  END
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PDB for HMDB0251189 (Dichloromethylene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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 Cl   UNK     0       4.977  -1.334   0.000  0.00  0.00          Cl+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 HMDB0251189 (Dichloromethylene)

COMPND    HMDB0251189
HETATM    1 CL1  UNL     1       1.454  -0.337   0.000  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.000   0.674  -0.000  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -1.454  -0.337  -0.000  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3
END
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SMILES for HMDB0251189 (Dichloromethylene)

Cl[C]Cl
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INCHI for HMDB0251189 (Dichloromethylene)

InChI=1S/CCl2/c2-1-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DichloromethyleneChEBI
Carbon dichlorideMeSH
Carbon(II) chlorideMeSH
DichlorocarbeneMeSH
DichloromethylenecarbeneMeSH
Chemical FormulaCCl2
Average Molecular Weight82.91
Monoisotopic Molecular Weight81.9377054
IUPAC Namedichloromethylidene
Traditional Namedichloromethylene
CAS Registry NumberNot Available
SMILES
Cl[C]Cl
InChI Identifier
InChI=1S/CCl2/c2-1-3
InChI KeyPFBUKDPBVNJDEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Carbene
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP1.12ALOGPS
logP0.071ChemAxon
logS-0.69ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.77 m³·mol⁻¹ChemAxon
Polarizability5.86 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]+118.72830932474
DeepCCS[M-H]-116.83230932474
DeepCCS[M-2H]-152.28230932474
DeepCCS[M+Na]+126.64830932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-180.232859911
AllCCS[M+Na-2H]-188.632859911
AllCCS[M+HCOO]-197.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DichloromethyleneCl[C]Cl711.4Standard polar33892256
DichloromethyleneCl[C]Cl405.4Standard non polar33892256
DichloromethyleneCl[C]Cl450.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dichloromethylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-9ee2bc72e52fa2fb5c8f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichloromethylene 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 - Dichloromethylene 10V, Positive-QTOFsplash10-001i-9000000000-1066c6b02caa36264b102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethylene 20V, Positive-QTOFsplash10-001i-9000000000-1066c6b02caa36264b102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethylene 40V, Positive-QTOFsplash10-001i-9000000000-1066c6b02caa36264b102021-10-12Wishart 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 ID4937404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichlorocarbene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID51370
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 ]