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Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:39:39 UTC |
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Update Date | 2019-07-23 06:35:03 UTC |
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HMDB ID | HMDB0041791 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,1,1-Trichloroethane |
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Description | 1,1,1-Trichloroethane is generally considered as a polar solvent. Owing to its unsymmetrical structure, it is a superior solvent for organic compounds that do not dissolve well in hydrocarbons such as hexane. It is an excellent solvent for many organic materials and also one of the least toxic of the chlorinated hydrocarbons. Prior to the Montreal Protocol, it was widely used for cleaning metal parts and circuit boards, as a photoresist solvent in the electronics industry, as an aerosol propellant, as a cutting fluid additive, and as a solvent for inks, paints, adhesives and other coatings. 1,1,1-Trichloroethane is marketed with stabilizers since it is unstable with respect to dehydrochlorination and attacks some metals. Stabilizers comprise up to 8% of the formulation, including acid scavengers (epoxides, amines) and complexants. The Montreal Protocol targeted 1,1,1-trichloroethane as one of those compounds responsible for ozone depletion and banned its use beginning in 1996. Since then, its manufacture and use has been phased out throughout most of the world. The organic compound 1,1,1-trichloroethane, also known as methyl chloroform, is a chloroalkane. This colourless, sweet-smelling liquid was once produced industrially in large quantities for use as a solvent. It is regulated by the Montreal Protocol as an ozone-depleting substance and its use is being rapidly phased out. |
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Structure | |
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Synonyms | Value | Source |
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1,1,1-TCE | ChEBI | 1,1,1-Trichloraethan | ChEBI | 1,1,1-Trichlorethane | ChEBI | alpha-T | ChEBI | alpha-Trichloroethane | ChEBI | Methylchloroform | ChEBI | Methyltrichloromethane | ChEBI | Trichloro-1,1,1-ethane | ChEBI | a-T | Generator | α-T | Generator | a-Trichloroethane | Generator | Α-trichloroethane | Generator | 1,1,1 Trichloroethane | HMDB | 1,1,1-Trichlorathan | HMDB | 1,1,1-Trichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethane | HMDB | 1,1,1-Trichloro-ethane | HMDB | 1,1,1-Trichloroethane (acd/name 4.0) | HMDB | 1,1,1-Tricloroetano | HMDB | 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane | HMDB | Aerothene TT | HMDB | CH3CCL3 | HMDB | Chlorotene | HMDB | Chlorothane nu | HMDB | Chlorothene | HMDB | Chlorothene nu | HMDB | Chlorothene SM | HMDB | Chlorothene VG | HMDB | Chlorothene, inhibited | HMDB | Chlorten | HMDB | Cleanite | HMDB | Distillex DS1 | HMDB | Ethana | HMDB | Ethana nu | HMDB | Genklene LB | HMDB | ICI-CF 2 | HMDB | Inhibisol | HMDB | Methyl-chloroform | HMDB | Rcra waste number u226 | HMDB | Solvent 111 | HMDB | Solvethane | HMDB | Tafclean | HMDB | Three one a | HMDB | Three one S | HMDB | Tri-ethane | HMDB | Trichloroethane | HMDB | Trichloromethylmethane | HMDB |
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Chemical Formula | C2H3Cl3 |
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Average Molecular Weight | 133.404 |
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Monoisotopic Molecular Weight | 131.930033217 |
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IUPAC Name | 1,1,1-trichloroethane |
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Traditional Name | trichloroethane |
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CAS Registry Number | 71-55-6 |
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SMILES | CC(Cl)(Cl)Cl |
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InChI Identifier | InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 |
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InChI Key | UOCLXMDMGBRAIB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom. |
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Kingdom | Organic compounds |
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Super Class | Organohalogen compounds |
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Class | Organochlorides |
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Sub Class | Not Available |
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Direct Parent | Organochlorides |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Organochloride
- Alkyl halide
- Alkyl chloride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Biological location: |
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Role | Environmental role: Biological role: |
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | -30.4 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.29 mg/mL at 25 °C | Not Available | LogP | 2.49 | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0002-9000000000-acdd1de2f2f494cc9f33 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0002-9100000000-93c8b64bf9a3e2f74a6d | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-0002-9100000000-756b9bd2a76d828e0d45 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0002-9000000000-acdd1de2f2f494cc9f33 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0002-9100000000-93c8b64bf9a3e2f74a6d | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-0002-9100000000-756b9bd2a76d828e0d45 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9600000000-c081dcbb807720cca52e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-e0c9bb24f0f03e2e03d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-e0c9bb24f0f03e2e03d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-2900000000-86949d54288e0f2f7c23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-069dedae972a3a56c2ff | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1900000000-6dca5faa37b128ac40a7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-53cbfa180588956738d7 | Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0002-9100000000-09ba0e8b7b22dd786338 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 6042 |
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KEGG Compound ID | C18246 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | 1,1,1-Trichloroethane |
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METLIN ID | Not Available |
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PubChem Compound | 6278 |
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PDB ID | Not Available |
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ChEBI ID | 36015 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - He Z, Yang GP, Lu XL: Distributions and sea-to-air fluxes of volatile halocarbons in the East China Sea in early winter. Chemosphere. 2013 Jan;90(2):747-57. doi: 10.1016/j.chemosphere.2012.09.067. Epub 2012 Oct 25. [PubMed:23102696 ]
- Pohland R, Tiemann U: Forskolin-induced cyclic AMP signaling in single adherent bovine oviductal cells: effect of dichlorodiphenyltrichloroethane (DDT) and tris(4-chlorophenyl)methanol (TCPM). Toxicol In Vitro. 2003 Jun;17(3):375-83. [PubMed:12781216 ]
- Brown TJ, Blaustein JD: 1-(o-Chlorophenyl)-1 (p-chlorophenyl)2,2,2-trichloroethane induces functional progestin receptors in the rat hypothalamus and pituitary gland. Endocrinology. 1984 Dec;115(6):2052-8. [PubMed:6499760 ]
- Steinmetz R, Young PC, Caperell-Grant A, Gize EA, Madhukar BV, Ben-Jonathan N, Bigsby RM: Novel estrogenic action of the pesticide residue beta-hexachlorocyclohexane in human breast cancer cells. Cancer Res. 1996 Dec 1;56(23):5403-9. [PubMed:8968093 ]
- Palanza P, Morellini F, Parmigiani S, vom Saal FS: Prenatal exposure to endocrine disrupting chemicals: effects on behavioral development. Neurosci Biobehav Rev. 1999 Nov;23(7):1011-27. [PubMed:10580314 ]
- Noriega NC, Hayes TB: DDT congener effects on secondary sex coloration in the reed frog Hyperolius argus: a partial evaluation of the Hyperolius argus endocrine screen. Comp Biochem Physiol B Biochem Mol Biol. 2000 Jun;126(2):231-7. [PubMed:10874170 ]
- Legler J, van den Brink CE, Brouwer A, Murk AJ, van der Saag PT, Vethaak AD, van der Burg B: Development of a stably transfected estrogen receptor-mediated luciferase reporter gene assay in the human T47D breast cancer cell line. Toxicol Sci. 1999 Mar;48(1):55-66. [PubMed:10330684 ]
- Bulger WH, Muccitelli RM, Kupfer D: Interactions of chlorinated hydrocarbon pesticides with the 8S estrogen-binding protein in rat testes. Steroids. 1978 Sep;32(2):165-77. [PubMed:715816 ]
- Bulger WH, Kupfer D: Inhibition of the 1-(o-chlorophenyl)-1-(p-chlorophenyl)-2,2,2-trichloroethane (o,p'DDT)- and estradiol-mediated induction of rat uterine ornithine decarboxylase by prior treatment with o,p'DDT estradiol, and tamoxifen. Arch Biochem Biophys. 1977 Jul;182(1):138-46. [PubMed:883826 ]
- Alawi MA, Ammari N, al-Shuraiki Y: Organochlorine pesticide contaminations in human milk samples from women living in Amman, Jordan. Arch Environ Contam Toxicol. 1992 Aug;23(2):235-9. [PubMed:1514844 ]
- Palanza P, Parmigiani S, vom Saal FS: Effects of prenatal exposure to low doses of diethylstilbestrol, o,p'DDT, and methoxychlor on postnatal growth and neurobehavioral development in male and female mice. Horm Behav. 2001 Sep;40(2):252-65. [PubMed:11534990 ]
- Kupfer D, Bulger WH: A novel in vitro method for demonstrating proestrogens. Metabolism of methoxychlor and o,p'DDT by liver microsomes in the presence of uteri and effects on intracellular distribution of estrogen receptors. Life Sci. 1979 Sep 11;25(11):975-83. [PubMed:41991 ]
- Bulger WH, Kupfer D: Effect of xenobiotic estrogens and structurally related compounds on 2-hydroxylation of estradiol and on other monooxygenase activities in rat liver. Biochem Pharmacol. 1983 Mar 15;32(6):1005-10. [PubMed:6838646 ]
- Aguilar A, Borrell A: Reproductive transfer and variation of body load of organochlorine pollutants with age in fin whales (Balaenoptera physalus). Arch Environ Contam Toxicol. 1994 Nov;27(4):546-54. [PubMed:7811111 ]
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