TRIFLUOROCHLOROETHYLENE POLYMER
General Information
| Mainterm | TRIFLUOROCHLOROETHYLENE POLYMER |
| CAS Reg.No.(or other ID) | 9002-83-9 |
| Regnum |
177.1380 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6594 |
| IUPAC Name | 1-chloro-1,2,2-trifluoroethene |
| InChI | InChI=1S/C2ClF3/c3-1(4)2(5)6 |
| InChI Key | UUAGAQFQZIEFAH-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(F)Cl)(F)F |
| Molecular Formula | C2ClF3 |
| Wikipedia | chlorotrifluoroethylene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.467 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 72.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A A Y A E 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 C Q I A A A A A A A I A A B A A A A 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 A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 115.964 |
| Exact Mass | 115.964 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9736 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6600 |
| P-glycoprotein Substrate | Non-substrate | 0.8787 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9369 |
| Non-inhibitor | 0.9834 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9107 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4189 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8285 |
| CYP450 2D6 Substrate | Non-substrate | 0.8857 |
| CYP450 3A4 Substrate | Non-substrate | 0.7020 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6221 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8089 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9308 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7278 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7408 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9453 |
| Non-inhibitor | 0.9395 | |
| AMES Toxicity | Non AMES toxic | 0.9210 |
| Carcinogens | Carcinogens | 0.7639 |
| Fish Toxicity | High FHMT | 0.7948 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9650 |
| Honey Bee Toxicity | High HBT | 0.8841 |
| Biodegradation | Not ready biodegradable | 0.9474 |
| Acute Oral Toxicity | III | 0.6663 |
| Carcinogenicity (Three-class) | Non-required | 0.5219 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1893 | LogS |
| Caco-2 Permeability | 1.5736 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3235 | LD50, mol/kg |
| Fish Toxicity | 1.3010 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2823 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Vinyl halides |
| Subclass | Vinyl fluorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinyl fluorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chlorofluorocarbon - Fluoroalkene - Chloroalkene - Haloalkene - Vinyl fluoride - Vinyl chloride - Hydrocarbon derivative - Organofluoride - Organochloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. |
From ClassyFire