BIS(2-CHLOROETHYL) FORMAL
General Information
| Mainterm | BIS(2-CHLOROETHYL) FORMAL |
| CAS Reg.No.(or other ID) | 111-91-1 |
| Regnum |
177.1650 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8147 |
| IUPAC Name | 1-chloro-2-(2-chloroethoxymethoxy)ethane |
| InChI | InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2 |
| InChI Key | NLXGURFLBLRZRO-UHFFFAOYSA-N |
| Canonical SMILES | C(CCl)OCOCCCl |
| Molecular Formula | C5H10Cl2O2 |
| Wikipedia | bis(2-chloroethoxy)methane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 173.033 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 46.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 g I A A A A A A A O g g E M A C A A A B A A A A A A A A A A A A A A A A A A A A A A A A Q A Q A A A A A A A g 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 = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 172.006 |
| Exact Mass | 172.006 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9691 |
| Human Intestinal Absorption | HIA+ | 0.9867 |
| Caco-2 Permeability | Caco2+ | 0.5759 |
| P-glycoprotein Substrate | Non-substrate | 0.8337 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8945 |
| Non-inhibitor | 0.8969 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7964 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6991 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8761 |
| CYP450 2D6 Substrate | Non-substrate | 0.8805 |
| CYP450 3A4 Substrate | Non-substrate | 0.6975 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7283 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8316 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7554 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8936 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8437 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5579 |
| Non-inhibitor | 0.9329 | |
| AMES Toxicity | AMES toxic | 0.7818 |
| Carcinogens | Carcinogens | 0.6157 |
| Fish Toxicity | Low FHMT | 0.6700 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8119 |
| Honey Bee Toxicity | High HBT | 0.7483 |
| Biodegradation | Ready biodegradable | 0.5403 |
| Acute Oral Toxicity | II | 0.7274 |
| Carcinogenicity (Three-class) | Danger | 0.4074 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3360 | LogS |
| Caco-2 Permeability | 1.2599 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3695 | LD50, mol/kg |
| Fish Toxicity | 2.2816 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2078 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire