2-MERCAPTOETHANOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-MERCAPTOETHANOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 60-24-2 |
| Regnum |
178.2010 177.1020 177.1030 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1567 |
| IUPAC Name | 2-sulfanylethanol |
| InChI | InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 |
| InChI Key | DGVVWUTYPXICAM-UHFFFAOYSA-N |
| Canonical SMILES | C(CS)O |
| Molecular Formula | C2H6OS |
| Wikipedia | 2-mercaptoethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 78.129 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 10.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 A A C k w A K A 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 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 A A A A A A A A A A A = = |
| Topological Polar Surface Area | 21.2 |
| Monoisotopic Mass | 78.014 |
| Exact Mass | 78.014 |
| XLogP3 | None |
| XLogP3-AA | -0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.8278 |
| Human Intestinal Absorption | HIA+ | 0.8926 |
| Caco-2 Permeability | Caco2+ | 0.5546 |
| P-glycoprotein Substrate | Non-substrate | 0.7663 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9641 |
| Non-inhibitor | 0.9850 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9055 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6127 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8461 |
| CYP450 2D6 Substrate | Non-substrate | 0.8743 |
| CYP450 3A4 Substrate | Non-substrate | 0.8139 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7207 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9237 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9682 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9302 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9553 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9012 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8603 |
| Non-inhibitor | 0.9212 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5562 |
| Fish Toxicity | Low FHMT | 0.6292 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9964 |
| Honey Bee Toxicity | High HBT | 0.7359 |
| Biodegradation | Not ready biodegradable | 0.6645 |
| Acute Oral Toxicity | II | 0.7289 |
| Carcinogenicity (Three-class) | Non-required | 0.6204 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7697 | LogS |
| Caco-2 Permeability | 0.9848 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4737 | LD50, mol/kg |
| Fish Toxicity | 2.6908 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.7740 | 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
Targets
- General Function:
- Lysozyme activity
- Specific Function:
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Gene Name:
- E
- Uniprot ID:
- P00720
- Molecular Weight:
- 18691.385 Da
- General Function:
- Zinc ion binding
- Specific Function:
- Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B. Required for normal osteoclastogenesis.
- Gene Name:
- GLO1
- Uniprot ID:
- Q04760
- Molecular Weight:
- 20777.515 Da
- General Function:
- Pyridoxamine-phosphate oxidase activity
- Specific Function:
- Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
- Gene Name:
- PNPO
- Uniprot ID:
- Q9NVS9
- Molecular Weight:
- 29987.79 Da
- General Function:
- Glucose-fructose oxidoreductase activity
- Gene Name:
- gfo
- Uniprot ID:
- Q07982
- Molecular Weight:
- 47189.15 Da
- General Function:
- Serine-type endopeptidase inhibitor activity
- Specific Function:
- Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin. Irreversibly inhibits trypsin, chymotrypsin and plasminogen activator. The aberrant form inhibits insulin-induced NO synthesis in platelets, decreases coagulation time and has proteolytic activity against insulin and plasmin.Short peptide from AAT: reversible chymotrypsin inhibitor. It also inhibits elastase, but not trypsin. Its major physiological function is the protection of the lower respiratory tract against proteolytic destruction by human leukocyte elastase (HLE).
- Gene Name:
- SERPINA1
- Uniprot ID:
- P01009
- Molecular Weight:
- 46736.195 Da
- General Function:
- Signal transducer activity
- Specific Function:
- Lectin that binds beta-galactoside and a wide array of complex carbohydrates. Plays a role in regulating apoptosis, cell proliferation and cell differentiation. Inhibits CD45 protein phosphatase activity and therefore the dephosphorylation of Lyn kinase. Strong inducer of T-cell apoptosis.
- Gene Name:
- LGALS1
- Uniprot ID:
- P09382
- Molecular Weight:
- 14715.57 Da
- Gene Name:
- ninB
- Uniprot ID:
- P03765
- Molecular Weight:
- 16647.935 Da
- General Function:
- Transcription factor activity, sequence-specific dna binding
- Specific Function:
- Associates with Polycomb group (PcG) multiprotein complexes; the complex class is required to maintain the transcriptionally repressive state of some genes.
- Gene Name:
- SCMH1
- Uniprot ID:
- Q96GD3
- Molecular Weight:
- 73353.335 Da
- General Function:
- Pyridoxamine-phosphate oxidase activity
- Specific Function:
- Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
- Gene Name:
- pdxH
- Uniprot ID:
- P0AFI7
- Molecular Weight:
- 25544.975 Da
- General Function:
- Endonuclease activity
- Uniprot ID:
- O25323
- Molecular Weight:
- 25286.105 Da
From T3DB