PEG BIS(CHLOROHYDRIN) ETHER
General Information
| Mainterm | PEG BIS(CHLOROHYDRIN) ETHER |
| CAS Reg.No.(or other ID) | 37569-89-4 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 83116 |
| IUPAC Name | 1-chloro-3-[2-(3-chloro-2-hydroxypropoxy)ethoxy]propan-2-ol |
| InChI | InChI=1S/C8H16Cl2O4/c9-3-7(11)5-13-1-2-14-6-8(12)4-10/h7-8,11-12H,1-6H2 |
| InChI Key | MEBAOCKWPXDTDB-UHFFFAOYSA-N |
| Canonical SMILES | C(COCC(CCl)O)OCC(CCl)O |
| Molecular Formula | C8H16Cl2O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 247.112 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 112.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 C A A A C B e g g E I A A A A A B g A A A A A A A A A A A A A A A A A A A A A A A w A B E A A A A A A C A A A A A A A D 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 | 58.9 |
| Monoisotopic Mass | 246.043 |
| Exact Mass | 246.043 |
| XLogP3 | None |
| XLogP3-AA | -0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.8178 |
| Human Intestinal Absorption | HIA+ | 0.9210 |
| Caco-2 Permeability | Caco2- | 0.5856 |
| P-glycoprotein Substrate | Non-substrate | 0.5760 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8715 |
| Inhibitor | 0.5517 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8337 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8348 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8412 |
| CYP450 2D6 Substrate | Non-substrate | 0.8706 |
| CYP450 3A4 Substrate | Non-substrate | 0.6375 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8746 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8662 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9441 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7936 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9312 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9103 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8172 |
| Non-inhibitor | 0.7956 | |
| AMES Toxicity | AMES toxic | 0.7674 |
| Carcinogens | Non-carcinogens | 0.6370 |
| Fish Toxicity | Low FHMT | 0.7652 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8838 |
| Honey Bee Toxicity | High HBT | 0.6669 |
| Biodegradation | Not ready biodegradable | 0.6454 |
| Acute Oral Toxicity | III | 0.8131 |
| Carcinogenicity (Three-class) | Non-required | 0.5748 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8812 | LogS |
| Caco-2 Permeability | 0.5398 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0777 | LD50, mol/kg |
| Fish Toxicity | 3.4330 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0260 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Halohydrins |
| Subclass | Chlorohydrins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorohydrins |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Chlorohydrin - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. |
From ClassyFire