ALPHA,ALPHA'-(ISOPROPYLIDENEBIS(P-PHENYLENEOXY(2-HYDROXYTRIMETHYLENE)BIS(OMEGA-HYDROXYPOLY-(OXYETHYLENE))
General Information
| Mainterm | ALPHA,ALPHA'-(ISOPROPYLIDENEBIS(P-PHENYLENEOXY(2-HYDROXYTRIMETHYLENE)BIS(OMEGA-HYDROXYPOLY-(OXYETHYLENE)) |
| CAS Reg.No.(or other ID) | 37225-26-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 174 |
| IUPAC Name | ethane-1,2-diol |
| InChI | InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 |
| InChI Key | LYCAIKOWRPUZTN-UHFFFAOYSA-N |
| Canonical SMILES | C(CO)O |
| Molecular Formula | (C2H4O)nH2O (n = number of ethylene oxide units corresponding to a molecular weight of 6 000, about 140) |
| Wikipedia | Polyethylene glycol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 62.068 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 6.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A M 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 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 B E A A A A A A A A A A A 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 A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 62.037 |
| Exact Mass | 62.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6683 |
| Human Intestinal Absorption | HIA+ | 0.8619 |
| Caco-2 Permeability | Caco2- | 0.5510 |
| P-glycoprotein Substrate | Non-substrate | 0.7466 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9503 |
| Non-inhibitor | 0.9538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9099 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4519 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8623 |
| CYP450 2D6 Substrate | Non-substrate | 0.8714 |
| CYP450 3A4 Substrate | Non-substrate | 0.7994 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8432 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9267 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9729 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9355 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9657 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9634 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9135 |
| Non-inhibitor | 0.9176 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.6055 |
| Fish Toxicity | Low FHMT | 0.9137 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9953 |
| Honey Bee Toxicity | High HBT | 0.6386 |
| Biodegradation | Ready biodegradable | 0.8208 |
| Acute Oral Toxicity | III | 0.7757 |
| Carcinogenicity (Three-class) | Non-required | 0.6447 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.2264 | LogS |
| Caco-2 Permeability | 0.7862 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1526 | LD50, mol/kg |
| Fish Toxicity | 3.3807 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.4177 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Polyols |
| Direct Parent | 1,2-diols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,2-diol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
From ClassyFire