3-MERCAPTOHEXYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-MERCAPTOHEXYL BUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 136954-21-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 537754 |
| IUPAC Name | 3-sulfanylhexyl butanoate |
| InChI | InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3 |
| InChI Key | TZNJKOLXWHXDAF-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCOC(=O)CCC)S |
| Molecular Formula | C10H20O2S |
| Wikipedia | 3-mercaptohexyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.328 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 137.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A B 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 Q A A A A A C A C k w A K C C A A A B A Q 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 I A A A A C A A A E A A A A A A G A Q 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 | 27.3 |
| Monoisotopic Mass | 204.118 |
| Exact Mass | 204.118 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9770 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7146 |
| P-glycoprotein Substrate | Non-substrate | 0.7434 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8460 |
| Non-inhibitor | 0.8919 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9222 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6510 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8558 |
| CYP450 2D6 Substrate | Non-substrate | 0.8724 |
| CYP450 3A4 Substrate | Non-substrate | 0.6590 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5906 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8656 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9226 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9186 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8031 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9654 |
| Non-inhibitor | 0.8183 | |
| AMES Toxicity | Non AMES toxic | 0.8966 |
| Carcinogens | Non-carcinogens | 0.5840 |
| Fish Toxicity | High FHMT | 0.9195 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9467 |
| Honey Bee Toxicity | High HBT | 0.8071 |
| Biodegradation | Ready biodegradable | 0.9046 |
| Acute Oral Toxicity | III | 0.4766 |
| Carcinogenicity (Three-class) | Non-required | 0.6144 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6172 | LogS |
| Caco-2 Permeability | 1.4619 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7851 | LD50, mol/kg |
| Fish Toxicity | 1.5339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0406 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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