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Showing metabocard for Trichloroacetyl chloride (HMDB0259171)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:38:53 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259171
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrichloroacetyl chloride
Descriptiontrichloroacetyl chloride belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl. Based on a literature review a significant number of articles have been published on trichloroacetyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trichloroacetyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trichloroacetyl chloride 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 HMDB0259171 (Trichloroacetyl chloride)


  Mrv1572004191601092D          

  7  6  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 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
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
M  END
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3D MOL for HMDB0259171 (Trichloroacetyl chloride)

HMDB0259171
     RDKit          3D
TRICHLOROACETYL CHLORIDE
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2825   -0.7746   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    0.0153   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.1476    0.4615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.0682    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -1.3264   -0.8353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.4893    1.8143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.4956   -0.1715 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  END
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3D SDF for HMDB0259171 (Trichloroacetyl chloride)


  Mrv1572004191601092D          

  7  6  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 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
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259171

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(=O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl4O/c3-1(7)2(4,5)6

> <INCHI_KEY>
PVFOMCVHYWHZJE-UHFFFAOYSA-N

> <FORMULA>
C2Cl4O

> <MOLECULAR_WEIGHT>
181.82

> <EXACT_MASS>
179.8703254

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
12.407773970288398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloroacetyl chloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.062372356

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroacetyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259171 (Trichloroacetyl chloride)

HMDB0259171
     RDKit          3D
TRICHLOROACETYL CHLORIDE
  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2825   -0.7746   -1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    0.0153   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.1476    0.4615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -0.0682    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -1.3264   -0.8353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.4893    1.8143 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    1.4956   -0.1715 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
  4  5  1  0
  4  6  1  0
  4  7  1  0
M  END
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PDB for HMDB0259171 (Trichloroacetyl chloride)

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  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       2.310   1.334   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.080  -2.667   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       0.976  -2.104   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       3.644  -0.564   0.000  0.00  0.00          Cl+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    5    6                                             
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0259171 (Trichloroacetyl chloride)

COMPND    HMDB0259171
HETATM    1  O1  UNL     1       1.283  -0.775  -1.083  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.860   0.015  -0.256  1.00  0.00           C  
HETATM    3 CL1  UNL     1       1.947   1.148   0.462  1.00  0.00          CL  
HETATM    4  C2  UNL     1      -0.592  -0.068   0.070  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -1.408  -1.326  -0.835  1.00  0.00          CL  
HETATM    6 CL3  UNL     1      -0.687  -0.489   1.814  1.00  0.00          CL  
HETATM    7 CL4  UNL     1      -1.403   1.496  -0.171  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    6    7
END
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SMILES for HMDB0259171 (Trichloroacetyl chloride)

ClC(=O)C(Cl)(Cl)Cl
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INCHI for HMDB0259171 (Trichloroacetyl chloride)

InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Trichloroacetyl chlorideMeSH
Chemical FormulaC2Cl4O
Average Molecular Weight181.82
Monoisotopic Molecular Weight179.8703254
IUPAC Nametrichloroacetyl chloride
Traditional Nametrichloroacetyl chloride
CAS Registry NumberNot Available
SMILES
ClC(=O)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
InChI KeyPVFOMCVHYWHZJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAcyl halides
Sub ClassAcyl chlorides
Direct ParentAcyl chlorides
Alternative Parents
Substituents
  • Acyl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.09ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.02 m³·mol⁻¹ChemAxon
Polarizability12.41 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]+127.23130932474
DeepCCS[M-H]-124.20730932474
DeepCCS[M-2H]-160.90630932474
DeepCCS[M+Na]+135.97130932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-141.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TRICHLOROACETYL CHLORIDEClC(=O)C(Cl)(Cl)Cl1298.7Standard polar33892256
TRICHLOROACETYL CHLORIDEClC(=O)C(Cl)(Cl)Cl791.0Standard non polar33892256
TRICHLOROACETYL CHLORIDEClC(=O)C(Cl)(Cl)Cl861.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trichloroacetyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-015d-2900000000-b9931855c3d2d4c2c42f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trichloroacetyl chloride 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 - Trichloroacetyl chloride 10V, Positive-QTOFsplash10-001i-0900000000-fe187c0bba07cb5736892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloroacetyl chloride 20V, Positive-QTOFsplash10-001i-0900000000-fe187c0bba07cb5736892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloroacetyl chloride 40V, Positive-QTOFsplash10-001i-0900000000-fe187c0bba07cb5736892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloroacetyl chloride 10V, Negative-QTOFsplash10-004i-0900000000-4c4f8861b57eec8152b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloroacetyl chloride 20V, Negative-QTOFsplash10-004i-0900000000-4c4f8861b57eec8152b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trichloroacetyl chloride 40V, Negative-QTOFsplash10-004i-0900000000-4c4f8861b57eec8152b92016-08-03Wishart 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 ID6180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]