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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (19) Show 19 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:20 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029593

Secondary Accession Numbers

HMDB29593

Metabolite Identification

Common Name

Trichloroethylene

Description

Trichloroethylene is a solvent and extractive in the manufacture of foods. One recent review of the epidemiology of kidney cancer rated cigarette smoking and obesity as more important risk factors for kidney cancer than exposure to solvents such as trichloroethylene. In contrast, the most recent overall assessment of human health risks associated with trichloroethylene states, "[t]here is concordance between animal and human studies, which supports the conclusion that trichloroethylene is a potential kidney carcinogen". The evidence appears to be less certain at this time regarding the relationship between humans and liver cancer observed in mice, with the NAS suggesting that low-level exposure might not represent a significant liver cancer risk in the general population. The chemical compound trichloroethylene is a chlorinated hydrocarbon commonly used as an industrial solvent. It is a clear non-flammable liquid with a sweet smell. The first known report of TCE in groundwater was given in 1949 by two English public chemists who described two separate instances of well contamination by industrial releases of TCE. Based on available federal and state surveys, between 9% to 34% of the drinking water supply sources tested in the U.S. may have some TCE contamination, though EPA has reported that most water supplies are in compliance with the Maximum Contaminant Level (MCL) of 5 ppb. In addition, a growing concern in recent years at sites with TCE contamination in soil or groundwater has been vapor intrusion in buildings, which has resulted in indoor air exposures, such is in a recent case in the McCook Field Neighborhood of Dayton, Ohio. Trichloroethylene has been detected in 852 Superfund sites across the United States, according to the Agency for Toxic Substances and Disease Registry (ATSDR). Under the Safe Drinking Water Act of 1974, and as amended annual water quality testing is required for all public drinking water distributors. The EPA'S current guidelines for TCE can be found here. It should be noted that the EPA's table of "TCE Releases to Ground" is dated 1987 to 1993, thereby omitting one of the largest Superfund Cleanup sites in the nation, the NIBW in Scottsdale, Arizona. The TCE "released" here occurred prior to its appearance in the municipal drinking wells in 1982. This reaction can be catalyzed by a variety of substances. The most commonly used catalyst is a mixture of potassium chloride and aluminum chloride. However, various forms of porous carbon can also be used. This reaction produces tetrachloroethylene as a byproduct, and depending on the amount of chlorine fed to the reaction, tetrachloroethylene can even be the major product. Typically, trichloroethylene and tetrachloroethylene are collected together and then separated by distillation.Trichloroethylene: Parkinsonism and complex 1 mitochondrial neurotoxicity). Trichloroethylene is an effective solvent for a variety of organic materials

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1-Dichloro-2-chloroethylene	ChEBI
Acetylene trichloride	ChEBI
Ethinyl trichloride	ChEBI
Ethylene trichloride	ChEBI
Narcogen	ChEBI
TCE	ChEBI
Trichlor	ChEBI
Trichloraethylenum pro narcosi	ChEBI
Trichloraethen	ChEBI
Trichloraethylen	ChEBI
Trichlorethylene	ChEBI
Trichloroethylenum	ChEBI
Triciene	ChEBI
1,1,1-Trichloroethylene	HMDB
1,1,2-Trichloro-ethene	HMDB
1,1,2-Trichloroethene	HMDB
1,1,2-Trichloroethylene	HMDB
1,2,2-Trichloroethylene	HMDB
1-Chloro-2,2-dichloroethylene	HMDB
Algylen	HMDB
Altene DG	HMDB
Anamenth	HMDB
Benzinol	HMDB
Blacosolv	HMDB
Blancosolv	HMDB
C2HCL3	HMDB
Cecolene	HMDB
Chlorilen	HMDB
Chlorylea	HMDB
Chlorylen	HMDB
Chorylen	HMDB
Circosolv	HMDB
Crawhaspol	HMDB
Densi nfluat	HMDB
Densinfluat	HMDB
Disparit b	HMDB
Distillex DS2	HMDB
Dow-tri	HMDB
Dukeron	HMDB
Fleck-flip	HMDB
Flock flip	HMDB
Fluate	HMDB
Gemalgene	HMDB
Germalgene	HMDB
Lanadin	HMDB
Lethurin	HMDB
Narkogen	HMDB
Narkosoid	HMDB
Nialk	HMDB
Perm-a-chlor	HMDB
Perm-a-clor	HMDB
Petzinol	HMDB
Philex	HMDB
R 1120	HMDB
Tce (chlorohydrocarbon)	HMDB
Threthylen	HMDB
Threthylene	HMDB
Trethylene	HMDB
TRI	HMDB
Tri-clene	HMDB
Tri-plus	HMDB
Tri-plus m	HMDB
Trial	HMDB
Triasol	HMDB
Tric hloroethene	HMDB
Trichlooretheen	HMDB
Trichloorethyleen, tri	HMDB
Trichloraethylen, tri	HMDB
Trichloraethylenum	HMDB
Trichloran	HMDB
Trichlorathane	HMDB
Trichloren	HMDB
Trichlorethene	HMDB
Trichlorethylene, tri	HMDB
Trichlorethylenum	HMDB
Trichloride, ethinyl	HMDB
Trichloro-ethene	HMDB
Trichloro-ethylene	HMDB
Trichloroethene	HMDB
Trichloroethene, 9ci	HMDB
Trichloroethylene (iupac)	HMDB
Trichloroethylene (tce)	HMDB
Trichloroethylene (with epichlorohydrin)	HMDB
Trichloroethylene (without epichlorohydrin)	HMDB
Trichlorothene	HMDB
Tricloretene	HMDB
Tricloroetilene	HMDB
Tricloroetileno	HMDB
Trielene	HMDB
Trielin	HMDB
Trielina	HMDB
Trieline	HMDB
Trik lone	HMDB
Triklone	HMDB
Triklone N	HMDB
Trilen	HMDB
Trilene	HMDB
Trilene te-141	HMDB
Triline	HMDB
Trimar	HMDB
Triol	HMDB
Vestrol	HMDB
Vitran	HMDB
Westrosol	HMDB
Trichloroethylene	ChEBI

Chemical Formula

C₂HCl₃

Average Molecular Weight

131.388

Monoisotopic Molecular Weight

129.914383153

IUPAC Name

1,1,2-trichloroethene

Traditional Name

trichloroethylene

CAS Registry Number

79-01-6

SMILES

ClC=C(Cl)Cl

InChI Identifier

InChI=1S/C2HCl3/c3-1-2(4)5/h1H

InChI Key

XSTXAVWGXDQKEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinyl chlorides

Direct Parent

Vinyl chlorides

Alternative Parents

Substituents

Chloroalkene
Haloalkene
Vinyl chloride
Hydrocarbon derivative
Organochloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloroethenes (CHEBI:16602 )
a small molecule (TRICHLOROETHENE )

Ontology

Physiological effect

Health effect

Digestive system disorder

Gastrointestinal disorder

Nausea (HMDB: HMDB0029593)

Dizziness (HMDB: HMDB0029593)
Liver damage (HMDB: HMDB0029593)

Cancer

Cancer (HMDB: HMDB0029593)

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Inhalation (HMDB: HMDB0029593)

Enteral

Ingestion (HMDB: HMDB0029593)

Source

Endogenous

Endogenous (HMDB: HMDB0029593)

Exogenous

Food

Food (HMDB: HMDB0029593)

Environmental

Tobacco smoke (HMDB: HMDB0029593)

Process

Not Available

Role

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-84.8 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.28 mg/mL at 25 °C	Not Available
LogP	2.42	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.96 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.18	ChemAxon
logS	-1.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	35.18 m³·mol⁻¹	ChemAxon
Polarizability	9.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	127.485	30932474
DeepCCS	[M-H]-	125.299	30932474
DeepCCS	[M-2H]-	161.327	30932474
DeepCCS	[M+Na]+	135.929	30932474
AllCCS	[M+H]+	127.9	32859911
AllCCS	[M+H-H2O]+	123.8	32859911
AllCCS	[M+NH4]+	131.8	32859911
AllCCS	[M+Na]+	132.9	32859911
AllCCS	[M-H]-	142.1	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trichloroethylene	ClC=C(Cl)Cl	984.5	Standard polar	33892256
Trichloroethylene	ClC=C(Cl)Cl	674.5	Standard non polar	33892256
Trichloroethylene	ClC=C(Cl)Cl	697.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Trichloroethylene EI-B (Non-derivatized)	splash10-001j-9600000000-35bd416ad747042a0c53	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Trichloroethylene EI-B (Non-derivatized)	splash10-001j-9800000000-152d0336467c74545ec4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Trichloroethylene EI-B (Non-derivatized)	splash10-03ea-9200000000-655b220bf877474e22b4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Trichloroethylene EI-B (Non-derivatized)	splash10-001j-9600000000-35bd416ad747042a0c53	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Trichloroethylene EI-B (Non-derivatized)	splash10-001j-9800000000-152d0336467c74545ec4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Trichloroethylene EI-B (Non-derivatized)	splash10-03ea-9200000000-655b220bf877474e22b4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichloroethylene GC-MS (Non-derivatized) - 70eV, Positive	splash10-003v-7900000000-401c79c003cea991b031	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichloroethylene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001j-9600000000-1c547ee123cf751604dc	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 10V, Positive-QTOF	splash10-001i-0900000000-1c5d55a90bcf42fd6a79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 20V, Positive-QTOF	splash10-001i-0900000000-54723e87d2cf07e437d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 40V, Positive-QTOF	splash10-0006-9400000000-2160348c43ed061e6433	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 10V, Negative-QTOF	splash10-004i-0900000000-ddeffc3538dadd85ccfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 20V, Negative-QTOF	splash10-004i-0900000000-ddeffc3538dadd85ccfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 40V, Negative-QTOF	splash10-004i-0900000000-ddeffc3538dadd85ccfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 10V, Positive-QTOF	splash10-001i-0900000000-ebd2d5562c347d9a033c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 20V, Positive-QTOF	splash10-001i-0900000000-ebd2d5562c347d9a033c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 40V, Positive-QTOF	splash10-0006-9000000000-60c1e7d06db736d34d7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 10V, Negative-QTOF	splash10-004i-0900000000-8c6a5ccbef32738aa756	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 20V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichloroethylene 40V, Negative-QTOF	splash10-004i-4900000000-ba44c814cacfb3422385	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13323

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000752

KNApSAcK ID

Not Available

Chemspider ID

13837280

KEGG Compound ID

C06790

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trichloroethylene

METLIN ID

Not Available

PubChem Compound

6575

PDB ID

Not Available

ChEBI ID

16602

Food Biomarker Ontology

Not Available

VMH ID

M03044

MarkerDB ID

Not Available

Good Scents ID

rw1884941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

SCANSETTI G, RUBINO GF, TROMPEO G: [Study on chronic trieline poisoning. Note 3. Metabolism of trichloroethylene]. Med Lav. 1959 Dec;50:743-54. [PubMed:14442215 ]
Formica M, Vallero A, Forneris G, Cesano G, Pozzato M, Borca M, Iadarola GM, Quarello F: [Organohalogen contamination of a dialysis-water treatment plant]. G Ital Nefrol. 2002 Jul-Aug;19(4):479-82. [PubMed:12369053 ]
Cichocka D, Imfeld G, Richnow HH, Nijenhuis I: Variability in microbial carbon isotope fractionation of tetra- and trichloroethene upon reductive dechlorination. Chemosphere. 2008 Mar;71(4):639-48. Epub 2007 Dec 21. [PubMed:18155126 ]
Pistelli A, Masini E, Caramelli L, Botti P, Peruzzi S, Zorn AM, Mannaioni PF: [Acute toxicity of trichloroethylene. Description of a case series at the Autonomous Service of Toxicology of Florence during the 1977-1988 period]. Clin Ter. 1990 Nov 15;135(3):173-80. [PubMed:2150018 ]
BOKAY J, GOSZLETH T, GERGELY P: [Anesthesia with narcogen (trichloroethylene) in obstetrics]. Magy Noorv Lapja. 1955 Jan;18(1):30-43. [PubMed:14382738 ]
Ray K, Sahana CC, Chaudhuri SB, De GC, Chatterjee K: Effects of trichloroethylene anaesthesia on salivary paracetamol elimination. Indian J Physiol Pharmacol. 1993 Jan;37(1):79-81. [PubMed:8449552 ]
RUBINO GF, SCANSETTI G, TROMPEO G, GAIDO PC: [Study on chronic trieline poisoning. Note 4. Catabolism of derivatives of trichloroethylene]. Med Lav. 1959 Dec;50:755-65. [PubMed:14439909 ]
Guehl D, Bezard E, Dovero S, Boraud T, Bioulac B, Gross C: Trichloroethylene and parkinsonism: a human and experimental observation. Eur J Neurol. 1999 Sep;6(5):609-11. [PubMed:10457397 ]
Kostrzewski P, Jakubowski M, Kolacinski Z: Kinetics of trichloroethylene elimination from venous blood after acute inhalation poisoning. J Toxicol Clin Toxicol. 1993;31(2):353-63. [PubMed:8492349 ]
Eckerbom B, Lindholm CE: Performance evaluation of six heat and moisture exchangers according to the Draft International Standard (ISO/DIS 9360). Acta Anaesthesiol Scand. 1990 Jul;34(5):404-9. [PubMed:2389657 ]
Nystrom PO, Broome A, Hojer H, Ling L: A controlled trial of a plastic wound ring drape to prevent contamination and infection in colorectal surgery. Dis Colon Rectum. 1984 Jul;27(7):451-3. [PubMed:6378555 ]
VAN VLIET AG: [A case of toxic psychosis caused by trichloroethylene addiction]. Ned Tijdschr Geneeskd. 1959 Jan 10;103(2):75-8. [PubMed:13622851 ]
RUBINO GF, SCANSETTI G, TROMPEO G: [Study on chronic trieline poisoning. Note 2. Absorption of trichloroethylene]. Med Lav. 1959 Dec;50:733-42. [PubMed:14439910 ]
HEDGE HM: Occupational dermatitis of the nails and paronychia following use of permachlor diluted with methyl alcohol. Arch Derm Syphilol. 1948 Mar;57(3 Pt. 2):428. [PubMed:18100972 ]
HOLTORFF J: [Temporary report on our experiences in the use of the trichloroethylene compound chlorylene for inhalation analgesia in obstetrics]. Dtsch Gesundheitsw. 1952 Aug 14;7(33):1038-43. [PubMed:13020452 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Glutathione S-transferase Mu 2

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM2
Uniprot ID:: P28161
Molecular weight:: 25744.395

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

2. Glutathione S-transferase Mu 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM1
Uniprot ID:: P09488
Molecular weight:: 25711.555

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

3. Glutathione S-transferase kappa 1

General function:: Involved in protein disulfide oxidoreductase activity
Specific function:: Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:: GSTK1
Uniprot ID:: Q9Y2Q3
Molecular weight:: 31565.605

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

4. Microsomal glutathione S-transferase 3

General function:: Involved in glutathione transferase activity
Specific function:: Also functions as a glutathione peroxidase.
Gene Name:: MGST3
Uniprot ID:: O14880
Molecular weight:: 16516.185

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

5. Glutathione S-transferase Mu 3

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:: GSTM3
Uniprot ID:: P21266
Molecular weight:: 26559.32

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

6. Glutathione S-transferase A1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTA1
Uniprot ID:: P08263
Molecular weight:: 25630.785

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

7. Microsomal glutathione S-transferase 1

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:: MGST1
Uniprot ID:: P10620
Molecular weight:: 17598.45

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

8. Glutathione S-transferase Mu 4

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:: GSTM4
Uniprot ID:: Q03013
Molecular weight:: 25561.095

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

9. Glutathione S-transferase Mu 5

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:: GSTM5
Uniprot ID:: P46439
Molecular weight:: 25674.455

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Enzyme Details

10. Microsomal glutathione S-transferase 2

General function:: Involved in enzyme activator activity
Specific function:: Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:: MGST2
Uniprot ID:: Q99735
Molecular weight:: 16620.4

Reactions

Trichloroethylene + Glutathione → S-(1,2-Dichlorovinyl)glutathione + Hydrochloric acid	details

Only showing the first 10 proteins. There are 19 proteins in total.

Show all enzymes and transporters

Showing metabocard for Trichloroethylene (HMDB0029593)

MOL for HMDB0029593 (Trichloroethylene)

3D MOL for HMDB0029593 (Trichloroethylene)

3D SDF for HMDB0029593 (Trichloroethylene)

3D-SDF for HMDB0029593 (Trichloroethylene)

PDB for HMDB0029593 (Trichloroethylene)

3D PDB for HMDB0029593 (Trichloroethylene)

SMILES for HMDB0029593 (Trichloroethylene)

INCHI for HMDB0029593 (Trichloroethylene)

Structure for HMDB0029593 (Trichloroethylene)

3D Structure for HMDB0029593 (Trichloroethylene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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