1,3-BIS(2-HYDROXYETHOXY)BENZENE
General Information
| Mainterm | 1,3-BIS(2-HYDROXYETHOXY)BENZENE |
| CAS Reg.No.(or other ID) | 102-40-9 |
| Regnum |
177.1345 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66885 |
| IUPAC Name | 2-[3-(2-hydroxyethoxy)phenoxy]ethanol |
| InChI | InChI=1S/C10H14O4/c11-4-6-13-9-2-1-3-10(8-9)14-7-5-12/h1-3,8,11-12H,4-7H2 |
| InChI Key | IAXFZZHBFXRZMT-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)OCCO)OCCO |
| Molecular Formula | C10H14O4 |
| Wikipedia | 1,3-bis(2-hydroxyethoxy)benzene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.218 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O 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 w A A A A A A A A A A A B A A A A G g A A C A A A C A S g k A I w B o A A B g C A A C B C A A A C C A A g I A A I i A A G C I g N N y K E M R q C O C C l w B U L q A e A Y A w A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.9 |
| Monoisotopic Mass | 198.089 |
| Exact Mass | 198.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.5891 |
| Human Intestinal Absorption | HIA+ | 0.9301 |
| Caco-2 Permeability | Caco2+ | 0.5354 |
| P-glycoprotein Substrate | Non-substrate | 0.5793 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7837 |
| Non-inhibitor | 0.5860 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8016 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8340 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8541 |
| CYP450 2D6 Substrate | Non-substrate | 0.8570 |
| CYP450 3A4 Substrate | Non-substrate | 0.7055 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8229 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9151 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9646 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8363 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8612 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8361 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8390 |
| Non-inhibitor | 0.8811 | |
| AMES Toxicity | Non AMES toxic | 0.7924 |
| Carcinogens | Non-carcinogens | 0.8611 |
| Fish Toxicity | Low FHMT | 0.7042 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7138 |
| Honey Bee Toxicity | High HBT | 0.7112 |
| Biodegradation | Ready biodegradable | 0.7313 |
| Acute Oral Toxicity | III | 0.8405 |
| Carcinogenicity (Three-class) | Non-required | 0.5949 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7349 | LogS |
| Caco-2 Permeability | 0.5456 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6313 | LD50, mol/kg |
| Fish Toxicity | 2.1488 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7763 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire