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Showing metabocard for 1,1,1-Trichloroethane (HMDB0041791)

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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:39:39 UTC
Update Date2019-07-23 06:35:03 UTC
HMDB IDHMDB0041791
Secondary Accession Numbers
  • HMDB41791
Metabolite Identification
Common Name1,1,1-Trichloroethane
Description1,1,1-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.
Structure
Data?1563863703
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,1-TCEChEBI
1,1,1-TrichloraethanChEBI
1,1,1-TrichlorethaneChEBI
alpha-TChEBI
alpha-TrichloroethaneChEBI
MethylchloroformChEBI
MethyltrichloromethaneChEBI
Trichloro-1,1,1-ethaneChEBI
a-TGenerator
α-TGenerator
a-TrichloroethaneGenerator
Α-trichloroethaneGenerator
1,1,1 TrichloroethaneHMDB
1,1,1-TrichlorathanHMDB
1,1,1-Trichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethaneHMDB
1,1,1-Trichloro-ethaneHMDB
1,1,1-Trichloroethane (acd/name 4.0)HMDB
1,1,1-TricloroetanoHMDB
2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethaneHMDB
Aerothene TTHMDB
CH3CCL3HMDB
ChloroteneHMDB
Chlorothane nuHMDB
ChlorotheneHMDB
Chlorothene nuHMDB
Chlorothene SMHMDB
Chlorothene VGHMDB
Chlorothene, inhibitedHMDB
ChlortenHMDB
CleaniteHMDB
Distillex DS1HMDB
EthanaHMDB
Ethana nuHMDB
Genklene LBHMDB
ICI-CF 2HMDB
InhibisolHMDB
Methyl-chloroformHMDB
Rcra waste number u226HMDB
Solvent 111HMDB
SolvethaneHMDB
TafcleanHMDB
Three one aHMDB
Three one SHMDB
Tri-ethaneHMDB
TrichloroethaneHMDB
TrichloromethylmethaneHMDB
Chemical FormulaC2H3Cl3
Average Molecular Weight133.404
Monoisotopic Molecular Weight131.930033217
IUPAC Name1,1,1-trichloroethane
Traditional Nametrichloroethane
CAS Registry Number71-55-6
SMILES
CC(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3
InChI KeyUOCLXMDMGBRAIB-UHFFFAOYSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Environmental role:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-30.4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.29 mg/mL at 25 °CNot Available
LogP2.49Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.13 g/LALOGPS
logP2.45ALOGPS
logP2.08ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.22 m³·mol⁻¹ChemAxon
Polarizability10.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-acdd1de2f2f494cc9f33Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-93c8b64bf9a3e2f74a6dSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9100000000-756b9bd2a76d828e0d45Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-acdd1de2f2f494cc9f33Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-93c8b64bf9a3e2f74a6dSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9100000000-756b9bd2a76d828e0d45Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9600000000-c081dcbb807720cca52eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-e0c9bb24f0f03e2e03d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-e0c9bb24f0f03e2e03d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2900000000-86949d54288e0f2f7c23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-069dedae972a3a56c2ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-6dca5faa37b128ac40a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-53cbfa180588956738d7Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-09ba0e8b7b22dd786338Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6042
KEGG Compound IDC18246
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1,1-Trichloroethane
METLIN IDNot Available
PubChem Compound6278
PDB IDNot Available
ChEBI ID36015
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. 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 ]
  11. 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 ]
  12. 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 ]
  13. 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 ]
  14. 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 ]