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Showing metabocard for Phosgene (HMDB0256462)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:55:36 UTC
Update Date2021-09-26 23:12:07 UTC
HMDB IDHMDB0256462
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhosgene
Descriptionphosgene, also known as carbonic chloride or COCL2, belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. Based on a literature review a significant number of articles have been published on phosgene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosgene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosgene 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 HMDB0256462 (Phosgene)


  Mrv1572004191601082D          

  4  3  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
    1.2375    0.7145    0.0000 Cl  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
    0.0000    0.0000    0.0000 O   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
  4  1  2  0  0  0  0
M  END
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3D MOL for HMDB0256462 (Phosgene)

HMDB0256462
     RDKit          3D
Phosgene
  4  3  0  0  0  0  0  0  0  0999 V2000
    0.1079    1.2569   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.0968   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.5995    0.6194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.7542   -0.7372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  END
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3D SDF for HMDB0256462 (Phosgene)


  Mrv1572004191601082D          

  4  3  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
    1.2375    0.7145    0.0000 Cl  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
    0.0000    0.0000    0.0000 O   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
  4  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256462

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/CCl2O/c2-1(3)4

> <INCHI_KEY>
YGYAWVDWMABLBF-UHFFFAOYSA-N

> <FORMULA>
CCl2O

> <MOLECULAR_WEIGHT>
98.91

> <EXACT_MASS>
97.93262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.514289109357702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbonyl dichloride

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.3167106556666666

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
17.2152

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosgene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256462 (Phosgene)

HMDB0256462
     RDKit          3D
Phosgene
  4  3  0  0  0  0  0  0  0  0999 V2000
    0.1079    1.2569   -0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    0.0968   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -0.5995    0.6194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.7542   -0.7372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  END
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PDB for HMDB0256462 (Phosgene)

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       1.540   0.000   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       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0256462 (Phosgene)

COMPND    HMDB0256462
HETATM    1  O1  UNL     1       0.108   1.257  -0.655  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.020   0.097  -0.290  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.318  -0.599   0.619  1.00  0.00          CL  
HETATM    4 CL2  UNL     1      -1.446  -0.754  -0.737  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    4
END
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SMILES for HMDB0256462 (Phosgene)

ClC(Cl)=O
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INCHI for HMDB0256462 (Phosgene)

InChI=1S/CCl2O/c2-1(3)4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Carbon dichloride oxideChEBI
Carbon oxychlorideChEBI
Carbone (oxychlorure de)ChEBI
Carbonic acid dichlorideChEBI
Carbonic chlorideChEBI
Carbonic dichlorideChEBI
Carbonyl chlorideChEBI
Carbonyl dichlorideChEBI
CarbonylchloridChEBI
Chloroformyl chlorideChEBI
COCl2ChEBI
DichloroformaldehydeChEBI
FosgeenChEBI
FosgenChEBI
PhosgenChEBI
Carbonate dichlorideGenerator
PhosgeneMeSH
Chemical FormulaCCl2O
Average Molecular Weight98.91
Monoisotopic Molecular Weight97.93262
IUPAC Namecarbonyl dichloride
Traditional Namephosgene
CAS Registry NumberNot Available
SMILES
ClC(Cl)=O
InChI Identifier
InChI=1S/CCl2O/c2-1(3)4
InChI KeyYGYAWVDWMABLBF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative Parents
Substituents
  • Halogen oxide
  • Carbonic acid derivative
  • Inorganic oxide
  • Carbonyl group
Molecular FrameworkNot Available
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
logP0.7ALOGPS
logP1.32ChemAxon
logS-0.96ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.22 m³·mol⁻¹ChemAxon
Polarizability6.51 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]+121.12130932474
DeepCCS[M-H]-119.29530932474
DeepCCS[M-2H]-154.72930932474
DeepCCS[M+Na]+128.87930932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-148.632859911
AllCCS[M+Na-2H]-155.432859911
AllCCS[M+HCOO]-162.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhosgeneClC(Cl)=O746.7Standard polar33892256
PhosgeneClC(Cl)=O488.2Standard non polar33892256
PhosgeneClC(Cl)=O553.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosgene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-bd695029bac47fc4ea8f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosgene 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 - Phosgene 10V, Positive-QTOFsplash10-0002-9000000000-9d6c95c3db9ea7f089352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosgene 20V, Positive-QTOFsplash10-0002-9000000000-9d6c95c3db9ea7f089352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosgene 40V, Positive-QTOFsplash10-0002-9000000000-9d6c95c3db9ea7f089352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosgene 10V, Negative-QTOFsplash10-0002-9000000000-72444f91830b8af5980a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosgene 20V, Negative-QTOFsplash10-0002-9000000000-72444f91830b8af5980a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosgene 40V, Negative-QTOFsplash10-0002-9000000000-72444f91830b8af5980a2016-08-03Wishart 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 ID6131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosgene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29365
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1569221
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 ]