TRIMETHYL TRIMELLITATE
General Information
| Mainterm | TRIMETHYL TRIMELLITATE |
| CAS Reg.No.(or other ID) | 2459-10-1 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17159 |
| IUPAC Name | trimethyl benzene-1,2,4-tricarboxylate |
| InChI | InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3 |
| InChI Key | MJHNUUNSCNRGJE-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC |
| Molecular Formula | C12H12O6 |
| Wikipedia | trimethyl trimellitate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.222 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 338.0 |
| 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 A A A A D A C A m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i A M Q A k w A E I q Y f L 7 v i O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 78.9 |
| Monoisotopic Mass | 252.063 |
| Exact Mass | 252.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9522 |
| Human Intestinal Absorption | HIA+ | 0.9574 |
| Caco-2 Permeability | Caco2+ | 0.7563 |
| P-glycoprotein Substrate | Non-substrate | 0.7405 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8379 |
| Non-inhibitor | 0.9152 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9258 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8810 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8104 |
| CYP450 2D6 Substrate | Non-substrate | 0.8947 |
| CYP450 3A4 Substrate | Non-substrate | 0.6515 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7574 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9562 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9376 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9517 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8177 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9764 |
| Non-inhibitor | 0.9783 | |
| AMES Toxicity | Non AMES toxic | 0.8694 |
| Carcinogens | Non-carcinogens | 0.6589 |
| Fish Toxicity | High FHMT | 0.9207 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7633 |
| Honey Bee Toxicity | High HBT | 0.7161 |
| Biodegradation | Ready biodegradable | 0.6482 |
| Acute Oral Toxicity | IV | 0.6406 |
| Carcinogenicity (Three-class) | Non-required | 0.6987 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2850 | LogS |
| Caco-2 Permeability | 1.2604 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7353 | LD50, mol/kg |
| Fish Toxicity | 1.2582 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4969 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire