CHLOROFLUOROCARBON 113
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CHLOROFLUOROCARBON 113 |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 76-13-1 |
| Regnum |
173.342 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6428 |
| IUPAC Name | 1,1,2-trichloro-1,2,2-trifluoroethane |
| InChI | InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 |
| InChI Key | AJDIZQLSFPQPEY-UHFFFAOYSA-N |
| Canonical SMILES | C(C(F)(Cl)Cl)(F)(F)Cl |
| Molecular Formula | C2Cl3F3 |
| Wikipedia | 1,1,2-trichlorotrifluoroethane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 187.367 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 90.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A A Y 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 C Q I A A A A A A A I A A J 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 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 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 | 185.902 |
| Exact Mass | 185.902 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9907 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6371 |
| P-glycoprotein Substrate | Non-substrate | 0.8979 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9670 |
| Non-inhibitor | 0.9550 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9232 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6921 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8377 |
| CYP450 2D6 Substrate | Substrate | 0.6610 |
| CYP450 3A4 Substrate | Non-substrate | 0.7192 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6343 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8310 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9504 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7378 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9521 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8973 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9686 |
| Non-inhibitor | 0.9117 | |
| AMES Toxicity | Non AMES toxic | 0.9701 |
| Carcinogens | Carcinogens | 0.7270 |
| Fish Toxicity | High FHMT | 0.7129 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | High HBT | 0.8813 |
| Biodegradation | Not ready biodegradable | 0.9538 |
| Acute Oral Toxicity | III | 0.8228 |
| Carcinogenicity (Three-class) | Non-required | 0.7191 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0791 | LogS |
| Caco-2 Permeability | 1.4447 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6395 | LD50, mol/kg |
| Fish Toxicity | 1.3265 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5472 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Alkyl halides |
| Subclass | Alkyl chlorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorofluorocarbons |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chlorofluorocarbon - Hydrocarbon derivative - Organofluoride - Organochloride - Alkyl fluoride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorofluorocarbons. These are alkyhalide compounds that are composed only of chlorine, fluorine, and carbon atoms. |
From ClassyFire