Dimethyl malonate
General Information
| Chemical name | Dimethyl malonate |
| CAS number | 108-59-8 |
| COE number | 11754 |
| Flavouring type | substances |
| FL No. | 09.558 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7943 |
| IUPAC Name | dimethyl propanedioate |
| InChI | InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 |
| InChI Key | BEPAFCGSDWSTEL-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CC(=O)OC |
| Molecular Formula | C5H8O4 |
| Wikipedia | dimethyl malonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.115 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A C A 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 A Q I A A A A A A A B 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 132.042 |
| Exact Mass | 132.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9777 |
| Human Intestinal Absorption | HIA+ | 0.8707 |
| Caco-2 Permeability | Caco2+ | 0.5132 |
| P-glycoprotein Substrate | Non-substrate | 0.7577 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9007 |
| Non-inhibitor | 0.9314 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9262 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8062 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8491 |
| CYP450 2D6 Substrate | Non-substrate | 0.9155 |
| CYP450 3A4 Substrate | Non-substrate | 0.7044 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9535 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9528 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9371 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9702 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9546 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.9885 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.5183 |
| Fish Toxicity | High FHMT | 0.8354 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8366 |
| Honey Bee Toxicity | High HBT | 0.7965 |
| Biodegradation | Ready biodegradable | 0.7682 |
| Acute Oral Toxicity | IV | 0.6195 |
| Carcinogenicity (Three-class) | Non-required | 0.7836 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1672 | LogS |
| Caco-2 Permeability | 0.5152 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6097 | LD50, mol/kg |
| Fish Toxicity | 0.6254 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1653 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Methyl ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire