Dibutyl succinate
General Information
| Chemical name | Dibutyl succinate |
| CAS number | 141-03-7 |
| Flavouring type | substances |
| FL No. | 09.347 |
| 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 | 8830 |
| IUPAC Name | dibutyl butanedioate |
| InChI | InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3 |
| InChI Key | YUXIBTJKHLUKBD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)CCC(=O)OCCCC |
| Molecular Formula | C12H22O4 |
| Wikipedia | dibutyl succinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.304 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Complexity | 179.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 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 A A A A A C A A A E A A A A A A B D 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 | 230.152 |
| Exact Mass | 230.152 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9395 |
| Human Intestinal Absorption | HIA+ | 0.9623 |
| Caco-2 Permeability | Caco2+ | 0.6509 |
| P-glycoprotein Substrate | Non-substrate | 0.6058 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8585 |
| Non-inhibitor | 0.9072 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8862 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8297 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8772 |
| CYP450 2D6 Substrate | Non-substrate | 0.8924 |
| CYP450 3A4 Substrate | Non-substrate | 0.6687 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8391 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8895 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9270 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9372 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8982 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9231 |
| Non-inhibitor | 0.9232 | |
| AMES Toxicity | Non AMES toxic | 0.9613 |
| Carcinogens | Non-carcinogens | 0.5365 |
| Fish Toxicity | High FHMT | 0.9691 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9933 |
| Honey Bee Toxicity | High HBT | 0.7034 |
| Biodegradation | Ready biodegradable | 0.8829 |
| Acute Oral Toxicity | IV | 0.7934 |
| Carcinogenicity (Three-class) | Non-required | 0.6721 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3037 | LogS |
| Caco-2 Permeability | 0.7804 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4130 | LD50, mol/kg |
| Fish Toxicity | 0.5243 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9151 | 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