Tmic
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Record Information
Version2.0
Creation Date2009-12-04 04:08:49 UTC
Update Date2014-12-24 20:26:18 UTC
Accession NumberT3D3659
Identification
Common NamePolyethylene terephthalate
ClassSmall Molecule
DescriptionPolyethylene terephthalate (PET or PETE), is a thermoplastic polymer resin of the polyester family and is used in synthetic fibers; beverage, food and other liquid containers; thermoforming applications; and engineering resins often in combination with glass fiber. The majority of the world's PET production is for synthetic fibers (in excess of 60%) with bottle production accounting for around 30% of global demand. Some of the trade names of PET products are Dacron, Diolen, Tergal, Terylene, and Trevira fibers, Cleartuf, Eastman PET and Polyclear bottle resins, Hostaphan, Melinex, and Mylar films, and Arnite, Ertalyte, Impet, Rynite and Valox injection molding resins. PET consists of polymerized units of the monomer ethylene terephthalate, with repeating C10H8O4 units. PET is commonly recycled, and has the number "1" as its recycling symbol. (6)
Compound Type
  • Aromatic Hydrocarbon
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Organic Compound
  • Phthalate
  • Plasticizer
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
Synonym
Alathon
Celanar
Cleartuf
Cleartuf series
Clertuf
Ertalyte
Estar
Estrofol
Hostadur
Iambolen
Lavsan
Lawsonite
Meliform
Nitron
Nitron lavsan
Pegoterate
Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)
Poly(oxyethyleneoxyterephthaloyl)
Polyethylene terephthalic acid
Superfloc
Terephtahlic acid-ethylene glycol polyester
Terfan
Tergal
Terom
Terphan
Traytuf ultra-clea
Traytuf ultra-clear
Chemical FormulaC10H12O6
Average Molecular Mass228.199 g/mol
Monoisotopic Mass228.063 g/mol
CAS Registry Number25038-59-9
IUPAC Namebenzene-1,4-dicarboxylic acid; ethane-1,2-diol
Traditional Nameethylene glycol; terephthalic acid
SMILESOCCO.OC(=O)C1=CC=C(C=C1)C(O)=O
InChI IdentifierInChI=1S/C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChI KeyInChIKey=FYIBGDKNYYMMAG-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceTransparent to white crystals.
Experimental Properties
PropertyValue
Melting Point260°C
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
logP1.29ChemAxon
pKa (Strongest Acidic)3.32ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.57 m³·mol⁻¹ChemAxon
Polarizability15.1 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-834f67a298bca753cba3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-834f67a298bca753cba3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-834f67a298bca753cba3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-5f21a9f4f75a2f175467View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-5f21a9f4f75a2f175467View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-5f21a9f4f75a2f175467View in MoNA
Toxicity Profile
Route of ExposureInhalation (5) ; oral (5) ; dermal (5)
Mechanism of ToxicityAntimony is a catalyst that is often used as antimony trioxide or antimony triacetate in the production of PET. It remains in the material and can thus in principle migrate out into food and drinks, though the concentration is usually quite low. The inhalation data suggest that the myocardium is a target of antimony toxicity. It is possible that antimony affects circulating glucose by interfering with enzymes of the glycogenolysis and gluconeogenesis pathways. The mechanism of action of antimony remains unclear. However, some studies suggest that antimony combines with sulfhydryl groups including those in several enzymes important for tissue respiration. The antidotal action of BAL depends on its ability to prevent or break the union between antimony and vital enzymes. Moreover, the The cause of death is believed to be essentially the same as that in acute arsenic poisoning. Antimony trioxide poisoning can lead to increased serum alanine aminotransferase and aspartate aminotransferase activities. The mechanism of action of antimony trioxide remains unclear (2, 5, 1, 6)
MetabolismAntimony is widely distributed throughout the body. The hair and skin contain the highest levels of antimony. The adrenal glands, lung, large intestine, trachea, cerebellum, and kidneys also contain relatively high levels of antimony. Blood is the main vehicle for the transport of absorbed antimony to various tissue compartments of the body. Antimony is a metal and, therefore, does not undergo catabolism. Antimony can covalently interact with sulfhydryl groups and phosphate, as well as numerous reversible binding interactions with endogenous ligands (e.g., proteins). It is not known if these interactions are toxicologically significant. Antimony is excreted via the urine and feces. Some of the fecal antimony may represent unabsorbed antimony that is cleared from the lung via mucociliary action into the esophagus to the gastrointestinal tract. (5)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Subcutaneous administration of polyethylene terephthalate is not classifiable as to its carcinogenicity to humans (Group 3). (7)
Uses/SourcesPolyethylene terephthalate is used in synthetic fibers; beverage, food and other liquid containers; thermoforming applications; and engineering resins often in combination with glass fiber. (6)
Minimum Risk LevelNot Available
Health EffectsAntimony is a catalyst that is often used as antimony trioxide or antimony triacetate in the production of PET. It remains in the material and can thus in principle migrate out into food and drinks, though the concentration is usually quite low. Dermal exposure to antimony can cause antimony spots (papules and pustules around sweat and sebaceous glands). Antimony poisoning can also lead to pneumoconiosis. Alterations in pulmonary function and other effects including chronic bronchitis, chronic emphysema, inactive tuberculosis, pleural adhesions, and irritation can result from inhalation of antimony. Increased blood pressure can also result from antimony poisoning. Myocardial depression, vasodilation and fluid loss may cause shock with hypotension, electrolyte disturbances and acute renal failure. Cerebral oedema, coma, convulsions, and death are possible. (5, 6)
SymptomsAntimony is a catalyst that is often used as antimony trioxide or antimony triacetate in the production of PET. It remains in the material and can thus in principle migrate out into food and drinks. Abdominal pain, vomiting, diarrhea can result from inhalation of antimony. Dyspnea, headache, vomiting,cough, conjunctivitis, and bloody purulent discharge from nose can result from inhalation exposure. Skin or eye contact can cause pain and redness of the exposed surface. (4, 5, 6)
TreatmentFollowing oral exposure to antimony, administer charcoal as a slurry (240 mL water/30 g charcoal). Following inhalation exposure, move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Treat bronchospasm with inhaled beta2 agonist and oral or parenteral corticosteroids. In case of eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. Following dermal exposure, remove contaminated clothing and wash exposed area thoroughly with soap and water. A physician may need to examine the area if irritation or pain persists. (3)
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID16212789
ChEMBL IDNot Available
ChemSpider ID11184247
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI ID53259
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkPolyethylene_terephthalate
References
Synthesis ReferenceNot Available
MSDST3D3659.pdf
General References
  1. Poon R, Chu I, Lecavalier P, Valli VE, Foster W, Gupta S, Thomas B: Effects of antimony on rats following 90-day exposure via drinking water. Food Chem Toxicol. 1998 Jan;36(1):21-35. [9487361 ]
  2. Hayes WJ Jr. and Laws ER Jr. (eds) (1991). Handbook of Pesticide Toxicology. Volume 3. Classes of Pesticides. New York, NY: Academic Press, Inc.
  3. Rumack BH (2009). POISINDEX(R) Information System. Englewood, CO: Micromedex, Inc. CCIS Volume 141, edition expires Aug, 2009.
  4. Hamilton A and Hardy HL (1974). Industrial Toxicology. 3rd ed. Acton, MA: Publishing Sciences Group, Inc.
  5. ATSDR - Agency for Toxic Substances and Disease Registry (1992). Toxicological profile for antimony. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  6. Wikipedia. Polyethylene terephthalate. Last Updated 3 December 2009. [Link]
  7. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

General Function:
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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTA2
Uniprot ID:
P09210
Molecular Weight:
25663.675 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Catalyzes isomerization reactions that contribute to the biosynthesis of steroid hormones. Efficiently catalyze obligatory double-bond isomerizations of delta(5)-androstene-3,17-dione and delta(5)-pregnene-3,20-dione, precursors to testosterone and progesterone, respectively.
Gene Name:
GSTA3
Uniprot ID:
Q16772
Molecular Weight:
25301.355 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Protein homodimerization activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. This isozyme has a high catalytic efficiency with 4-hydroxyalkenals such as 4-hydroxynonenal (4-HNE).
Gene Name:
GSTA4
Uniprot ID:
O15217
Molecular Weight:
25703.905 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Glutathione transferase activity
Specific Function:
Not Available
Gene Name:
GSTA5
Uniprot ID:
Q7RTV2
Molecular Weight:
25721.725 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Protein homodimerization 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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Receptor binding
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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Protein homodimerization 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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Protein homodimerization 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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
S-nitrosoglutathione binding
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
Gene Name:
GSTP1
Uniprot ID:
P09211
Molecular Weight:
23355.625 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Receptor binding
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:
25496.625 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Oxidoreductase activity
Specific Function:
Exhibits glutathione-dependent thiol transferase and dehydroascorbate reductase activities. Has S-(phenacyl)glutathione reductase activity. Has also glutathione S-transferase activity. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA) and dimethylarsonic acid.
Gene Name:
GSTO1
Uniprot ID:
P78417
Molecular Weight:
27565.6 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Oxidoreductase activity
Specific Function:
Exhibits glutathione-dependent thiol transferase activity. Has high dehydroascorbate reductase activity and may contribute to the recycling of ascorbic acid. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA).
Gene Name:
GSTO2
Uniprot ID:
Q9H4Y5
Molecular Weight:
28253.52 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Acts on 1,2-epoxy-3-(4-nitrophenoxy)propane, phenethylisothiocyanate 4-nitrobenzyl chloride and 4-nitrophenethyl bromide. Displays glutathione peroxidase activity with cumene hydroperoxide.
Gene Name:
GSTT1
Uniprot ID:
P30711
Molecular Weight:
27334.755 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a sulfatase activity.
Gene Name:
GSTT2
Uniprot ID:
P0CG29
Molecular Weight:
27505.775 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Not Available
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
A8MPT4
Molecular Weight:
Not Available
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Protein homodimerization activity
Specific Function:
Bifunctional enzyme showing minimal glutathione-conjugating activity with ethacrynic acid and 7-chloro-4-nitrobenz-2-oxa-1,3-diazole and maleylacetoacetate isomerase activity. Has also low glutathione peroxidase activity with T-butyl and cumene hydroperoxides. Is able to catalyze the glutathione dependent oxygenation of dichloroacetic acid to glyoxylic acid.
Gene Name:
GSTZ1
Uniprot ID:
O43708
Molecular Weight:
24212.005 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Leukotriene-c4 synthase 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 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]
General Function:
Peroxidase activity
Specific Function:
Also functions as a glutathione peroxidase.
Gene Name:
MGST3
Uniprot ID:
O14880
Molecular Weight:
16516.185 Da
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. [Link]