DI(2-ETHYLHEXYL) MALEATE
General Information
| Mainterm | DI(2-ETHYLHEXYL) MALEATE |
| CAS Reg.No.(or other ID) | 142-16-5 |
| Regnum |
175.105 175.300 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365125 |
| IUPAC Name | bis(2-ethylhexyl) (Z)-but-2-enedioate |
| InChI | InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13- |
| InChI Key | ROPXFXOUUANXRR-YPKPFQOOSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC |
| Molecular Formula | C20H36O4 |
| Wikipedia | diethylhexyl maleate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 340.504 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 16 |
| Complexity | 329.0 |
| 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 C I A C D S C A A A A A A A A A A I C A A A A E A A B A I A I A A C E A A E A A A A I Y G A w A A 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 | 340.261 |
| Exact Mass | 340.261 |
| XLogP3 | None |
| XLogP3-AA | 6.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9444 |
| Human Intestinal Absorption | HIA+ | 0.9773 |
| Caco-2 Permeability | Caco2+ | 0.6514 |
| P-glycoprotein Substrate | Non-substrate | 0.5682 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7606 |
| Inhibitor | 0.6031 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8950 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6952 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8542 |
| CYP450 2D6 Substrate | Non-substrate | 0.8869 |
| CYP450 3A4 Substrate | Non-substrate | 0.6086 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8212 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8766 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8790 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8927 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8137 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9133 |
| Non-inhibitor | 0.9043 | |
| AMES Toxicity | Non AMES toxic | 0.8863 |
| Carcinogens | Carcinogens | 0.5124 |
| Fish Toxicity | High FHMT | 0.9921 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.7732 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | IV | 0.6887 |
| Carcinogenicity (Three-class) | Non-required | 0.6620 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8156 | LogS |
| Caco-2 Permeability | 0.7264 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2574 | LD50, mol/kg |
| Fish Toxicity | -0.1015 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6188 | 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 - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 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