3-Mercaptohexanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Mercaptohexanal |
| CAS number | 51755-72-7 |
| Flavouring type | substances |
| FL No. | 12.250 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 527445 |
| IUPAC Name | 3-sulfanylhexanal |
| InChI | InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3 |
| InChI Key | MMODARXIJRCRGL-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CC=O)S |
| Molecular Formula | C6H12OS |
| Wikipedia | 3-mercaptohexanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 63.5 |
| 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 A A A A C A C k w A K C A A A A A A Q I A A g Q g 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 A A A A A A A A A A A E I 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 A A = = |
| Topological Polar Surface Area | 18.1 |
| Monoisotopic Mass | 132.061 |
| Exact Mass | 132.061 |
| 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+ | 0.9838 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7637 |
| P-glycoprotein Substrate | Non-substrate | 0.6922 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8464 |
| Non-inhibitor | 0.9499 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9395 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3780 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7873 |
| CYP450 2D6 Substrate | Non-substrate | 0.8444 |
| CYP450 3A4 Substrate | Non-substrate | 0.7358 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5988 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8683 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9276 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8849 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9638 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7955 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9312 |
| Non-inhibitor | 0.8365 | |
| AMES Toxicity | Non AMES toxic | 0.9304 |
| Carcinogens | Non-carcinogens | 0.5530 |
| Fish Toxicity | High FHMT | 0.8530 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9565 |
| Honey Bee Toxicity | High HBT | 0.7746 |
| Biodegradation | Ready biodegradable | 0.7000 |
| Acute Oral Toxicity | III | 0.7869 |
| Carcinogenicity (Three-class) | Non-required | 0.6534 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1753 | LogS |
| Caco-2 Permeability | 1.6739 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0221 | LD50, mol/kg |
| Fish Toxicity | 1.4509 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1277 | 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 - Alkylthiol - 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