HEXYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | HEXYL ISOTHIOCYANATE |
| CAS number: | 4404-45-9 |
| JECFA number: | 1895 |
| FEMA number: | 4422 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/127 |
| Tox Monograph: | FAS 60-JECFA 69/625 |
| Specification: | FAO JECFA Monographs 5/107 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78120 |
| IUPAC Name | 1-isothiocyanatohexane |
| InChI | InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 |
| InChI Key | WXYAXKKXIGHXDS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCN=C=S |
| Molecular Formula | C7H13NS |
| Wikipedia | hexyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 95.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A 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 H A Q A A A A A C A D B A A Q C A A I A A A A k A A A A B A A A A A A A A A A A A A A A A A A A A A I A g A A A A A A A A A A A A A E 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 A = = |
| Topological Polar Surface Area | 44.4 |
| Monoisotopic Mass | 143.077 |
| Exact Mass | 143.077 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9619 |
| Human Intestinal Absorption | HIA+ | 0.9602 |
| Caco-2 Permeability | Caco2+ | 0.6256 |
| P-glycoprotein Substrate | Non-substrate | 0.6834 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7699 |
| Non-inhibitor | 0.8245 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5388 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7096 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8286 |
| CYP450 2D6 Substrate | Non-substrate | 0.6416 |
| CYP450 3A4 Substrate | Non-substrate | 0.7078 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6040 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8674 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7847 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9460 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6716 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7810 |
| Non-inhibitor | 0.7677 | |
| AMES Toxicity | Non AMES toxic | 0.8049 |
| Carcinogens | Carcinogens | 0.5646 |
| Fish Toxicity | High FHMT | 0.8880 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.6488 |
| Biodegradation | Not ready biodegradable | 0.9800 |
| Acute Oral Toxicity | III | 0.6298 |
| Carcinogenicity (Three-class) | Non-required | 0.6913 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9391 | LogS |
| Caco-2 Permeability | 1.1539 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5514 | LD50, mol/kg |
| Fish Toxicity | 0.8626 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8750 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Isothiocyanates |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isothiocyanates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
From ClassyFire