(+/-)-3-(ETHYLTHIO)BUTANOL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 117013-33-9 |
| JECFA number: | 1703 |
| FEMA number: | 4282 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23039305 |
| IUPAC Name | 3-ethylsulfanylbutan-1-ol |
| InChI | InChI=1S/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3 |
| InChI Key | RNFXBUGJWZOUJT-UHFFFAOYSA-N |
| Canonical SMILES | CCSC(C)CCO |
| Molecular Formula | C6H14OS |
| Wikipedia | 3-(ethylthio)-1-butanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 47.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A C A C k w A K C A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A A g A A A A Q A A E A A A g 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 | 45.5 |
| Monoisotopic Mass | 134.077 |
| Exact Mass | 134.077 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9621 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.7092 |
| P-glycoprotein Substrate | Non-substrate | 0.6541 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9328 |
| Non-inhibitor | 0.9476 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8968 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7707 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7934 |
| CYP450 2D6 Substrate | Non-substrate | 0.8257 |
| CYP450 3A4 Substrate | Non-substrate | 0.7333 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7410 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8658 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8713 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8834 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8924 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8974 |
| Non-inhibitor | 0.7206 | |
| AMES Toxicity | Non AMES toxic | 0.9750 |
| Carcinogens | Carcinogens | 0.5497 |
| Fish Toxicity | High FHMT | 0.9094 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7783 |
| Honey Bee Toxicity | High HBT | 0.7788 |
| Biodegradation | Ready biodegradable | 0.5333 |
| Acute Oral Toxicity | III | 0.7291 |
| Carcinogenicity (Three-class) | Non-required | 0.7353 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2056 | LogS |
| Caco-2 Permeability | 1.3501 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0562 | LD50, mol/kg |
| Fish Toxicity | 1.5718 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5396 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire