TRICHLOROETHYLENE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | TRICHLOROETHYLENE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 79-01-6 |
| Regnum |
175.105 177.1960 73.345 73.615 172.560 173.290 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6575 |
| IUPAC Name | 1,1,2-trichloroethene |
| InChI | InChI=1S/C2HCl3/c3-1-2(4)5/h1H |
| InChI Key | XSTXAVWGXDQKEL-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(Cl)Cl)Cl |
| Molecular Formula | C2HCl3 |
| Wikipedia | trichloroethylene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 131.38 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 42.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A A A A G A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G A I A A A A A A A O A A M A A A A A A A A C A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 129.914 |
| Exact Mass | 129.914 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9655 |
| Human Intestinal Absorption | HIA+ | 0.9957 |
| Caco-2 Permeability | Caco2+ | 0.6813 |
| P-glycoprotein Substrate | Non-substrate | 0.8790 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9613 |
| Non-inhibitor | 0.9840 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9052 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4668 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8276 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.7067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6320 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8139 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7217 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8826 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7060 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9407 |
| Non-inhibitor | 0.9568 | |
| AMES Toxicity | Non AMES toxic | 0.8662 |
| Carcinogens | Carcinogens | 0.7506 |
| Fish Toxicity | High FHMT | 0.8180 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9653 |
| Honey Bee Toxicity | High HBT | 0.8931 |
| Biodegradation | Not ready biodegradable | 0.8268 |
| Acute Oral Toxicity | III | 0.6495 |
| Carcinogenicity (Three-class) | Non-required | 0.5111 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6026 | LogS |
| Caco-2 Permeability | 1.5879 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4816 | LD50, mol/kg |
| Fish Toxicity | 1.0923 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4139 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Vinyl halides |
| Subclass | Vinyl chlorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinyl chlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chloroalkene - Haloalkene - Vinyl chloride - Hydrocarbon derivative - Organochloride - Aliphatic acyclic compound |
| Description | This compound 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. |
From ClassyFire