PEG-8
General Information
| Mainterm | PEG-8 |
| CAS Reg.No.(or other ID) | 5117-19-1 |
| Regnum |
176.180 176.210 181.30 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78798 |
| IUPAC Name | 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol |
| InChI | InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2 |
| InChI Key | GLZWNFNQMJAZGY-UHFFFAOYSA-N |
| Canonical SMILES | C(COCCOCCOCCOCCOCCOCCOCCO)O |
| Molecular Formula | C16H34O9 |
| Wikipedia | octaethylene glycol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 370.439 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 22 |
| Complexity | 210.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 P 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 G g A A C A A A A A C g g A 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 A 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 | 105.0 |
| Monoisotopic Mass | 370.22 |
| Exact Mass | 370.22 |
| XLogP3 | None |
| XLogP3-AA | -2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.7177 |
| Human Intestinal Absorption | HIA+ | 0.8022 |
| Caco-2 Permeability | Caco2- | 0.6047 |
| P-glycoprotein Substrate | Non-substrate | 0.5512 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8710 |
| Non-inhibitor | 0.5686 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8556 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6750 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8550 |
| CYP450 2D6 Substrate | Non-substrate | 0.8718 |
| CYP450 3A4 Substrate | Non-substrate | 0.7379 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9171 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9671 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9138 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9509 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9547 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8496 |
| Non-inhibitor | 0.8278 | |
| AMES Toxicity | Non AMES toxic | 0.8251 |
| Carcinogens | Non-carcinogens | 0.7438 |
| Fish Toxicity | Low FHMT | 0.7461 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8616 |
| Honey Bee Toxicity | High HBT | 0.6546 |
| Biodegradation | Ready biodegradable | 0.6178 |
| Acute Oral Toxicity | IV | 0.6404 |
| Carcinogenicity (Three-class) | Non-required | 0.7098 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1905 | LogS |
| Caco-2 Permeability | 0.4498 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9772 | LD50, mol/kg |
| Fish Toxicity | 4.7131 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8403 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Dialkyl ethers |
| Direct Parent | Polyethylene glycols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Polyethylene glycol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). |
From ClassyFire