3-MERCAPTOHEXANOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-MERCAPTOHEXANOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 51755-83-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 521348 |
| IUPAC Name | 3-sulfanylhexan-1-ol |
| InChI | InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 |
| InChI Key | TYZFMFVWHZKYSE-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCO)S |
| Molecular Formula | C6H14OS |
| Wikipedia | 3-mercaptohexanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.237 |
| Hydrogen Bond Donor Count | 2 |
| 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 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 E A I A A A A A Q 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 | 21.2 |
| Monoisotopic Mass | 134.077 |
| Exact Mass | 134.077 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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+ | 0.8768 |
| Human Intestinal Absorption | HIA+ | 0.9880 |
| Caco-2 Permeability | Caco2+ | 0.6017 |
| P-glycoprotein Substrate | Non-substrate | 0.6442 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9387 |
| Non-inhibitor | 0.8540 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9198 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7152 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7527 |
| CYP450 2D6 Substrate | Non-substrate | 0.8416 |
| CYP450 3A4 Substrate | Non-substrate | 0.7116 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5135 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8128 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8880 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8573 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8820 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7523 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9199 |
| Non-inhibitor | 0.7387 | |
| AMES Toxicity | Non AMES toxic | 0.9601 |
| Carcinogens | Non-carcinogens | 0.6245 |
| Fish Toxicity | High FHMT | 0.6640 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6470 |
| Honey Bee Toxicity | High HBT | 0.7390 |
| Biodegradation | Ready biodegradable | 0.7381 |
| Acute Oral Toxicity | III | 0.6586 |
| Carcinogenicity (Three-class) | Non-required | 0.6736 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9739 | LogS |
| Caco-2 Permeability | 1.1015 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8105 | LD50, mol/kg |
| Fish Toxicity | 2.2472 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0094 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - 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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire