DI(2-ETHYLHEXYL) SEBACATE
General Information
| Mainterm | DI(2-ETHYLHEXYL) SEBACATE |
| CAS Reg.No.(or other ID) | 122-62-3 |
| Regnum |
178.3910 177.1210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31218 |
| IUPAC Name | bis(2-ethylhexyl) decanedioate |
| InChI | InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3 |
| InChI Key | VJHINFRRDQUWOJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC |
| Molecular Formula | C26H50O4 |
| Wikipedia | diethylhexyl sebacate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 426.682 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 23 |
| Complexity | 370.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 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 D Q C g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I y K C 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 A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 426.371 |
| Exact Mass | 426.371 |
| XLogP3 | None |
| XLogP3-AA | 9.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9503 |
| Human Intestinal Absorption | HIA+ | 0.9446 |
| Caco-2 Permeability | Caco2+ | 0.6490 |
| P-glycoprotein Substrate | Non-substrate | 0.6106 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8012 |
| Non-inhibitor | 0.7571 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8936 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7773 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8768 |
| CYP450 2D6 Substrate | Non-substrate | 0.8961 |
| CYP450 3A4 Substrate | Non-substrate | 0.6090 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8744 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9083 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9123 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9078 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9003 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8937 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9204 |
| Non-inhibitor | 0.8638 | |
| AMES Toxicity | Non AMES toxic | 0.9217 |
| Carcinogens | Carcinogens | 0.5128 |
| Fish Toxicity | High FHMT | 0.9528 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9953 |
| Honey Bee Toxicity | High HBT | 0.7172 |
| Biodegradation | Ready biodegradable | 0.8171 |
| Acute Oral Toxicity | IV | 0.7719 |
| Carcinogenicity (Three-class) | Non-required | 0.6650 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5977 | LogS |
| Caco-2 Permeability | 0.7190 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3561 | LD50, mol/kg |
| Fish Toxicity | 0.3974 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2900 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire