BENZYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | BENZYL ISOTHIOCYANATE |
| CAS number: | 622-78-6 |
| COE number: | 12102 |
| JECFA number: | 1562 |
| FEMA number: | 4428 |
| 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 |
| Report: | TRS 934-JECFA 65/64 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/137 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2346 |
| IUPAC Name | isothiocyanatomethylbenzene |
| InChI | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| InChI Key | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CN=C=S |
| Molecular Formula | C8H7NS |
| Wikipedia | benzyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 149.211 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 132.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B y 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 w A A A A A A A A A A A B A A A A H A Q A A A A A D A D B G A Q w A I I A A A C k A i B C B A C C A A A g A A A I i A A A B I g I I C K A k R G A I A B g g A A I i A c Q g A A O 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 | 149.03 |
| Exact Mass | 149.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9495 |
| Human Intestinal Absorption | HIA+ | 0.9150 |
| Caco-2 Permeability | Caco2+ | 0.7246 |
| P-glycoprotein Substrate | Non-substrate | 0.8542 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9448 |
| Non-inhibitor | 0.9645 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5685 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5012 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8399 |
| CYP450 2D6 Substrate | Non-substrate | 0.7827 |
| CYP450 3A4 Substrate | Non-substrate | 0.7819 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8543 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8474 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7218 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6514 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7009 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6066 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8922 |
| Non-inhibitor | 0.9324 | |
| AMES Toxicity | AMES toxic | 0.6541 |
| Carcinogens | Non-carcinogens | 0.5333 |
| Fish Toxicity | High FHMT | 0.7545 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9988 |
| Honey Bee Toxicity | High HBT | 0.7123 |
| Biodegradation | Not ready biodegradable | 0.9941 |
| Acute Oral Toxicity | II | 0.6499 |
| Carcinogenicity (Three-class) | Non-required | 0.7455 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9809 | LogS |
| Caco-2 Permeability | 1.7513 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6127 | LD50, mol/kg |
| Fish Toxicity | 1.5212 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.6152 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire