1-(METHYLTHIO)-3-OCTANONE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 61837-77-2 |
| JECFA number: | 2086 |
| FEMA number: | 4707 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 528762 |
| IUPAC Name | 1-methylsulfanyloctan-3-one |
| InChI | InChI=1S/C9H18OS/c1-3-4-5-6-9(10)7-8-11-2/h3-8H2,1-2H3 |
| InChI Key | VBKCFHVICLIRLW-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)CCSC |
| Molecular Formula | C9H18OS |
| Wikipedia | 1-(methylthio)-3-octanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 102.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 S E w A C C A A A A A A g I A I A Q A A A A A A A A A B A A A A E A A A A A A B I g A A A A A A A A A A A A A A E I i 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 = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 174.108 |
| Exact Mass | 174.108 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9906 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7919 |
| P-glycoprotein Substrate | Non-substrate | 0.6050 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8197 |
| Non-inhibitor | 0.8614 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8082 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5320 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8694 |
| CYP450 2D6 Substrate | Non-substrate | 0.7991 |
| CYP450 3A4 Substrate | Non-substrate | 0.5987 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5362 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9317 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9336 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9426 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9831 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9376 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7629 |
| Non-inhibitor | 0.7158 | |
| AMES Toxicity | Non AMES toxic | 0.9756 |
| Carcinogens | Carcinogens | 0.5309 |
| Fish Toxicity | High FHMT | 0.6013 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5284 |
| Honey Bee Toxicity | High HBT | 0.7328 |
| Biodegradation | Ready biodegradable | 0.6536 |
| Acute Oral Toxicity | III | 0.8166 |
| Carcinogenicity (Three-class) | Non-required | 0.7958 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4875 | LogS |
| Caco-2 Permeability | 1.4690 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9993 | LD50, mol/kg |
| Fish Toxicity | 1.5904 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8288 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire