ACETYL TRIETHYL CITRATE
General Information
| Mainterm | ACETYL TRIETHYL CITRATE |
| CAS Reg.No.(or other ID) | 77-89-4 |
| Regnum |
175.105 175.300 175.320 178.3910 181.27 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6504 |
| IUPAC Name | triethyl 2-acetyloxypropane-1,2,3-tricarboxylate |
| InChI | InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3 |
| InChI Key | WEAPVABOECTMGR-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C |
| Molecular Formula | C14H22O8 |
| Wikipedia | acetyltriethyl citrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 318.322 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 13 |
| Complexity | 395.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w P 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 E S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A F A A A A B A B Y A A A Q C A A A F I A A C A A D L J g g 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 = = |
| Topological Polar Surface Area | 105.0 |
| Monoisotopic Mass | 318.131 |
| Exact Mass | 318.131 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9652 |
| Human Intestinal Absorption | HIA+ | 0.9341 |
| Caco-2 Permeability | Caco2- | 0.5166 |
| P-glycoprotein Substrate | Non-substrate | 0.6249 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
| Inhibitor | 0.5131 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9101 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8611 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9126 |
| CYP450 2D6 Substrate | Non-substrate | 0.9047 |
| CYP450 3A4 Substrate | Non-substrate | 0.5532 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8748 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8481 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9317 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7647 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8767 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8190 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9830 |
| Non-inhibitor | 0.8636 | |
| AMES Toxicity | Non AMES toxic | 0.6357 |
| Carcinogens | Carcinogens | 0.6331 |
| Fish Toxicity | High FHMT | 0.6115 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9499 |
| Honey Bee Toxicity | High HBT | 0.7760 |
| Biodegradation | Not ready biodegradable | 0.7798 |
| Acute Oral Toxicity | IV | 0.7076 |
| Carcinogenicity (Three-class) | Non-required | 0.5665 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4011 | LogS |
| Caco-2 Permeability | 0.4677 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6264 | LD50, mol/kg |
| Fish Toxicity | 1.8395 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2418 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetracarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tetracarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - 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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
From ClassyFire