Showing metabocard for Tetrachloroethylene (MMDBc0047753)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:41:03 UTC
Update Date2024-09-27 18:08:27 UTC
Metabolite IDMMDBc0047753
Metabolite Identification
Common NameTetrachloroethylene
DescriptionAnimal studies and a study of 99 twins by Dr. Samuel Goldman and researchers at the Parkinson's Institute in Sunnyvale, California determined there is a 'lot of circumstantial evidence' that exposure to tetrachloroethene increases the risk of developing Parkinson's disease ninefold. Larger population studies are planned. Tetrachloroethene is a common soil contaminant. With a specific gravity greater than 1, tetrachloroethylene will be present as a dense nonaqueous phase liquid if sufficient quantities of liquid are spilled in the environment. Because of its mobility in groundwater, its toxicity at low levels, and its density (which causes it to sink below the water table), cleanup activities are more difficult than for oil spills. Recent research has focused on the in place remediation of soil and ground water pollution by tetrachloroethylene. Instead of excavation or extraction for above-ground treatment or disposal, tetrachloroethylene contamination has been successfully remediated by chemical treatment or bioremediation. Bioremediation has been successful under anaerobic conditions by reductive dechlorination by Dehalococcoides sp. and under aerobic conditions by cometabolism by Pseudomonas sp. Partial degradation daughter products include trichloroethylene, cis-1,2-dichloroethene and vinyl chloride; full degradation converts tetrachloroethylene to ethene and hydrogen chloride dissolved in water. Tetrachloroethylene is an excellent solvent for organic materials. Otherwise it is volatile, highly stable, and nonflammable. For these reasons, it is widely used in dry cleaning. Usually as a mixture with other chlorocarbons, it is also used to degrease metal parts in the automotive and other metalworking industries. It appears in a few consumer products including paint strippers and spot removers. Tetrachloroethylene, also known under the systematic name tetrachloroethene, or perchloroethylene ('perc'), and many other names, is a chlorocarbon with the formula Cl2C=CCl2. It is a colorless liquid widely used for dry cleaning of fabrics, hence it is sometimes called 'dry-cleaning fluid.' It has a sweet odor detectable by most people at a concentration of 1 part per million (1 ppm). Worldwide production was about one million metric tons in 1985. The International Agency for Research on Cancer has classified tetrachloroethene as a Group 2A carcinogen, which means that it is probably carcinogenic to humans. Like many chlorinated hydrocarbons, tetrachloroethene is a central nervous system depressant and can enter the body through respiratory or dermal exposure. Tetrachloroethene dissolves fats from the skin, potentially resulting in skin irritation. This reaction can be catalyzed by a mixture of potassium chloride and aluminium chloride or by activated carbon. Trichloroethylene is a major byproduct, which is separated by distillation.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46ecc0fed8>


  Mrv1652305271900252D          

  6  5  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
    0.0000    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
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46ecc0fed8>

HMDB0041980
     RDKit          3D
Perchloroethylene
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.8769    1.7004    0.9760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.2580   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -0.3269   -0.9387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.2851   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.3567    0.9443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.7031   -0.9609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46ecc0fed8>


  Mrv1652305271900252D          

  6  5  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
    0.0000    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
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047753

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl4/c3-1(4)2(5)6

> <INCHI_KEY>
CYTYCFOTNPOANT-UHFFFAOYSA-N

> <FORMULA>
C2Cl4

> <MOLECULAR_WEIGHT>
165.833

> <EXACT_MASS>
163.875410828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.60498571923662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachloroethene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.615465689333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perchloroethylene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46ecc0fed8>

HMDB0041980
     RDKit          3D
Perchloroethylene
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.8769    1.7004    0.9760 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.2580   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510   -0.3269   -0.9387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.2851   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.3567    0.9443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.7031   -0.9609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
M  END
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PDB for #<Metabolite:0x00007f46ecc0fed8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f46ecc0fed8>

COMPND    HMDB0041980
HETATM    1 CL1  UNL     1       0.877   1.700   0.976  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.594   0.258  -0.015  1.00  0.00           C  
HETATM    3 CL2  UNL     1       1.951  -0.327  -0.939  1.00  0.00          CL  
HETATM    4  C2  UNL     1      -0.594  -0.285  -0.005  1.00  0.00           C  
HETATM    5 CL3  UNL     1      -1.904   0.357   0.944  1.00  0.00          CL  
HETATM    6 CL4  UNL     1      -0.925  -1.703  -0.961  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    4
CONECT    4    5    6
END
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SMILES for #<Metabolite:0x00007f46ecc0fed8>

ClC(Cl)=C(Cl)Cl
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INCHI for #<Metabolite:0x00007f46ecc0fed8>

InChI=1S/C2Cl4/c3-1(4)2(5)6
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Synonyms
ValueSource
1,1,2,2-TetrachloroethyleneChEBI
Ethylene tetrachlorideChEBI
PCEChEBI
PERCChEBI
PERKChEBI
TetrachloraethenChEBI
TetrachlorethyleneChEBI
TetrachloroethyleneChEBI
1,1,2, 2-TetrachloroethyleneHMDB
1,1,2,2-TetrachloroetheneHMDB
1,1,2,2-Tetrachloroethylene (acd/name 4.0)HMDB
AnkilostinHMDB
Antisal 1HMDB
Antisol 1HMDB
Carbon bichlorideHMDB
Carbon dichlorideHMDB
CzterochloroetylenHMDB
DidakeneHMDB
Dow-perHMDB
Fedal-unHMDB
NemaHMDB
Nema, veterinaryHMDB
PerawinHMDB
Perchloorethyleen, perHMDB
PerchlorHMDB
Perchloraethylen, perHMDB
PerchlorethyleneHMDB
Perchlorethylene, perHMDB
PerchloroetheneHMDB
PercleneHMDB
Perclene DHMDB
Perclene TGHMDB
PercloroetileneHMDB
PercosolveHMDB
PerkloneHMDB
PerSecHMDB
RCRA waste number u210HMDB
TetlenHMDB
TetracapHMDB
TetrachlooretheenHMDB
TetrachlorathenHMDB
Tetrachloro-etheneHMDB
Tetrachloro-ethyleneHMDB
TetrachloroetheneHMDB
TetracloroeteneHMDB
TetraguerHMDB
TetralenoHMDB
TetralexHMDB
TetravecHMDB
TetroguerHMDB
TetropilHMDB
PerchloroethyleneChEBI
Molecular FormulaC2Cl4
Average Mass165.833
Monoisotopic Mass163.875410828
IUPAC Nametetrachloroethene
Traditional Nameperchloroethylene
CAS Registry NumberNot Available
SMILES
ClC(Cl)=C(Cl)Cl
InChI Identifier
InChI=1S/C2Cl4/c3-1(4)2(5)6
InChI KeyCYTYCFOTNPOANT-UHFFFAOYSA-N