(+/-)-3-(METHYLTHIO)HEPTANAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 51755-70-5 |
| JECFA number: | 1692 |
| FEMA number: | 4183 |
| 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 | 57350395 |
| IUPAC Name | 3-methylsulfanylheptanal |
| InChI | InChI=1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3 |
| InChI Key | RQOSXGWCILNIKB-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC=O)SC |
| Molecular Formula | C8H16OS |
| Wikipedia | 3-(methylthio)heptanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.275 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 83.3 |
| 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 C k w A K C A A A A A A g I A A g Q g 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 A C 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 | 160.092 |
| Exact Mass | 160.092 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.7831 |
| P-glycoprotein Substrate | Non-substrate | 0.7051 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9101 |
| Non-inhibitor | 0.8794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8913 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3605 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8112 |
| CYP450 2D6 Substrate | Non-substrate | 0.8366 |
| CYP450 3A4 Substrate | Non-substrate | 0.6796 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5136 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8886 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9425 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9276 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9864 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8913 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9158 |
| Non-inhibitor | 0.8057 | |
| AMES Toxicity | Non AMES toxic | 0.9723 |
| Carcinogens | Non-carcinogens | 0.5060 |
| Fish Toxicity | High FHMT | 0.9434 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9792 |
| Honey Bee Toxicity | High HBT | 0.7877 |
| Biodegradation | Ready biodegradable | 0.5750 |
| Acute Oral Toxicity | III | 0.8249 |
| Carcinogenicity (Three-class) | Non-required | 0.7816 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9603 | LogS |
| Caco-2 Permeability | 1.5005 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1076 | LD50, mol/kg |
| Fish Toxicity | 0.5246 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5540 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - 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 alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire