Trichloroethylene

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Trichloroethylene are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Trichloroethylene?

The molecule Trichloroethylene presents a molecular formula of C₂HCl₃ and its IUPAC name is 1,1,2-trichloroethene.

Trichloroethylene is a molecule composed of chlorine, carbon, and hydrogen atoms. It is a clear, colorless liquid with a sweet, chloroform-like odor. It is used as a solvent in many industries, including the electronics, metal degreasing, and dry cleaning industries. It is also used as a refrigerant and as a propellant in aerosol cans..

Trichloroethylene is a central nervous system depressant and can cause dizziness, lightheadedness, and nausea. In high concentrations, it can cause unconsciousness and death. Exposure to trichloroethylene can also cause liver and kidney damage..

The Occupational Safety and Health Administration (OSHA) has set a permissible exposure limit (PEL) of 100 parts per million (ppm) for trichloroethylene in the workplace. The National Institute for Occupational Safety and Health (NIOSH) has set a recommended exposure limit (REL) of 25 ppm for trichloroethylene..

Trichloroethylene is a volatile organic compound (VOC) and is regulated under the Clean Air Act. The Environmental Protection Agency (EPA) has set a maximum contaminant level (MCL) for trichloroethylene in drinking water of 5 ppb..

Sources of trichloroethylene exposure include drinking water contaminated with the chemical, using consumer products that contain it, and working in industries that use or manufacture it..

Trichloroethylene is a known carcinogen. The International Agency for Research on Cancer (IARC) has classified trichloroethylene as a Group 2A carcinogen, meaning it is probably carcinogenic to humans. The EPA has classified trichloroethylene as a Group B2 carcinogen, meaning it is probable human carcinogen..

There are several ways to reduce your exposure to trichloroethylene. If you work in an industry that uses or manufactures the chemical, follow OSHA and NIOSH safety guidelines. If you live in an area where trichloroethylene has contaminated the drinking water, use only bottled or filtered water for drinking and cooking. And, avoid using consumer products that contain trichloroethylene..

3D structure

Cartesian coordinates

Geometry of Trichloroethylene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Molecule descriptors

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

• CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
• Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
• ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
• PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
• RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
• ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
• CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.