ETHANETHIOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL MERCAPTAN |
| CAS number: | 1975-08-1 |
| COE number: | 546 |
| JECFA number: | 1659 |
| FEMA number: | 4258 |
| 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 | 64949 |
| IUPAC Name | 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide |
| InChI | InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21) |
| InChI Key | WTFXJFJYEJZMFO-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N |
| Molecular Formula | C17H20N4O2 |
| Wikipedia | propamidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 312.373 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Complexity | 350.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 s 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 w Y A A A A A A A A A A B Q A A A H g A Q A A A A D A S h m A I x B o B A B A C g A i J i I A C C C A C g I A A I i A A m D J g M J q K E s R u C O C D l w B E I q A e Q 0 A A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 118.0 |
| Monoisotopic Mass | 312.159 |
| Exact Mass | 312.159 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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+ | 0.9521 |
| Human Intestinal Absorption | HIA+ | 0.9406 |
| Caco-2 Permeability | Caco2- | 0.8075 |
| P-glycoprotein Substrate | Non-substrate | 0.5857 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8403 |
| Non-inhibitor | 0.9119 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6341 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7201 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7868 |
| CYP450 2D6 Substrate | Non-substrate | 0.8586 |
| CYP450 3A4 Substrate | Non-substrate | 0.7344 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5836 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7717 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7587 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6251 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8322 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5703 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8506 |
| Non-inhibitor | 0.8791 | |
| AMES Toxicity | Non AMES toxic | 0.7995 |
| Carcinogens | Non-carcinogens | 0.8241 |
| Fish Toxicity | Low FHMT | 0.8580 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9434 |
| Honey Bee Toxicity | Low HBT | 0.5932 |
| Biodegradation | Not ready biodegradable | 0.9626 |
| Acute Oral Toxicity | III | 0.7184 |
| Carcinogenicity (Three-class) | Non-required | 0.3988 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7272 | LogS |
| Caco-2 Permeability | 0.2621 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2631 | LD50, mol/kg |
| Fish Toxicity | 1.4658 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7806 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboximidamide - Ether - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire