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Showing metabocard for 2,2,2-Trichloroethyl chloroformate (HMDB0245336)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:25:00 UTC
Update Date2021-09-26 22:53:45 UTC
HMDB IDHMDB0245336
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2,2-Trichloroethyl chloroformate
Description2,2,2-Trichloroethyl chloroformate belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof. Based on a literature review a significant number of articles have been published on 2,2,2-Trichloroethyl chloroformate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,2-trichloroethyl chloroformate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,2-Trichloroethyl chloroformate 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 HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

  Mrv1652309112100252D          

  9  8  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

HMDB0245336
     RDKit          3D
2,2,2-Trichloroethyl chloroformate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5627    0.3669    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.0688    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.0868   -0.1369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.5694   -0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.6743   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.5688   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    0.0427    0.0507 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    1.5708    1.2675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.4943   -1.6550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -1.2021   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.4422    0.5347 H   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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

  Mrv1652309112100252D          

  9  8  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245336

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2

> <INCHI_KEY>
LJCZNYWLQZZIOS-UHFFFAOYSA-N

> <FORMULA>
C3H2Cl4O2

> <MOLECULAR_WEIGHT>
211.85

> <EXACT_MASS>
209.8808901

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
15.458081348407044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroethyl chloroformate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.5044310906666665

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9805902229869385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.0803

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trichloroethyl chloroformate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

HMDB0245336
     RDKit          3D
2,2,2-Trichloroethyl chloroformate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5627    0.3669    1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.0688    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.0868   -0.1369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.5694   -0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.6743   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.5688   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    0.0427    0.0507 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    1.5708    1.2675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    1.4943   -1.6550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -1.2021   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.4422    0.5347 H   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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       3.080   5.335   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       0.976   4.771   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       3.644   3.231   0.000  0.00  0.00          Cl+0
HETATM    6  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

COMPND    HMDB0245336
HETATM    1  O1  UNL     1       1.563   0.367   1.530  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.891  -0.069   0.429  1.00  0.00           C  
HETATM    3 CL1  UNL     1       3.569  -0.087  -0.137  1.00  0.00          CL  
HETATM    4  O2  UNL     1       0.956  -0.569  -0.427  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.402  -0.674  -0.262  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.205   0.569  -0.128  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -2.928   0.043   0.051  1.00  0.00          CL  
HETATM    8 CL3  UNL     1      -0.863   1.571   1.267  1.00  0.00          CL  
HETATM    9 CL4  UNL     1      -1.125   1.494  -1.655  1.00  0.00          CL  
HETATM   10  H1  UNL     1      -0.770  -1.202  -1.203  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.686  -1.442   0.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
CONECT    5    6   10   11
CONECT    6    7    8    9
END
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SMILES for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

ClC(=O)OCC(Cl)(Cl)Cl
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INCHI for HMDB0245336 (2,2,2-Trichloroethyl chloroformate)

InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2,2-Trichloroethyl chloroformic acidGenerator
Trichloroethyl chloroformateHMDB
Chemical FormulaC3H2Cl4O2
Average Molecular Weight211.85
Monoisotopic Molecular Weight209.8808901
IUPAC Name2,2,2-trichloroethyl chloroformate
Traditional Name2,2,2-trichloroethyl chloroformate
CAS Registry NumberNot Available
SMILES
ClC(=O)OCC(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2
InChI KeyLJCZNYWLQZZIOS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Substituents
  • Carbonic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • 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
Predicted Chromatographic Properties
Spectra
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 ID78534
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87063
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 ]