Alcohols, linear, C12 - C16, ethoxylated propoxylated
General Information
| Mainterm | Alcohols, linear, C12 - C16, ethoxylated propoxylated |
| CAS Reg.No.(or other ID) | 68213-24-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 96386 |
| IUPAC Name | 1-ethoxydodecane |
| InChI | InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2/h3-14H2,1-2H3 |
| InChI Key | HAOXTAJLDMZCQJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCOCC |
| Molecular Formula | C14H30O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.393 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 12 |
| Complexity | 102.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 A A A A C A C g g A I C 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 I A A A A C A A A E A A A A A A G A w K 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 | 9.2 |
| Monoisotopic Mass | 214.23 |
| Exact Mass | 214.23 |
| XLogP3 | None |
| XLogP3-AA | 6.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.7589 |
| P-glycoprotein Substrate | Non-substrate | 0.5507 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8414 |
| Non-inhibitor | 0.9091 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8059 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5594 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8750 |
| CYP450 2D6 Substrate | Non-substrate | 0.8221 |
| CYP450 3A4 Substrate | Non-substrate | 0.6557 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7091 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9360 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9340 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9752 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9093 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6690 |
| Non-inhibitor | 0.7153 | |
| AMES Toxicity | Non AMES toxic | 0.9102 |
| Carcinogens | Carcinogens | 0.6595 |
| Fish Toxicity | High FHMT | 0.7671 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6383 |
| Honey Bee Toxicity | High HBT | 0.7285 |
| Biodegradation | Ready biodegradable | 0.6014 |
| Acute Oral Toxicity | III | 0.7517 |
| Carcinogenicity (Three-class) | Non-required | 0.6205 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1742 | LogS |
| Caco-2 Permeability | 1.2699 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5241 | LD50, mol/kg |
| Fish Toxicity | 0.6504 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2845 | 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 | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire