| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 03:58:59 UTC |
|---|
| Update Date | 2016-10-28 10:04:19 UTC |
|---|
| Accession Number | CHEM017163 |
|---|
| Identification |
|---|
| Common Name | Octhilinone |
|---|
| Class | Small Molecule |
|---|
| Description | A member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. |
|---|
| Contaminant Sources | - STOFF IDENT Compounds
- Suspected Compounds - Waste Water
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 2-N-Octyl-4-isothiazolin-3-one | ChEBI | | 2-Octyl-2H-isothiazol-3-one | ChEBI | | 2-Octyl-3(2H)-isothiazolone | ChEBI | | 2-Octyl-3-isothiazolinone | ChEBI | | 2-Octyl-3-isothiazolone | ChEBI | | 2-Octyl-3-isothioazolone | ChEBI | | 2-Octyl-4-isothiazolin-3-one | ChEBI | | Octyl-3(2H)-isothiazolone | ChEBI | | Octyl-4-isothiazol-3-one | ChEBI | | Skane m-8 | MeSH | | Octhilinone | MeSH | | 2-N-Octyl-4-isothiazolin-3-one hydrochloride | MeSH | | Kathon 893 | MeSH |
|
|---|
| Chemical Formula | C11H19NOS |
|---|
| Average Molecular Mass | 213.340 g/mol |
|---|
| Monoisotopic Mass | 213.119 g/mol |
|---|
| CAS Registry Number | 26530-20-1 |
|---|
| IUPAC Name | 2-octyl-2,3-dihydro-1,2-thiazol-3-one |
|---|
| Traditional Name | 3(2H)-isothiazolone, 2-octyl- |
|---|
| SMILES | CCCCCCCCN1SC=CC1=O |
|---|
| InChI Identifier | InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 |
|---|
| InChI Key | JPMIIZHYYWMHDT-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Azoles |
|---|
| Sub Class | Thiazoles |
|---|
| Direct Parent | Thiazoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - Heteroaromatic compound
- Thiazole
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1190000000-c96356ece25f324ac438 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-7910000000-db8dc7c9072971da403e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc0-9000000000-40c66840b7ff2ce42a45 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0790000000-42fc3aef806ce2af3b41 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-2900000000-f8c89f33d91a740f7d11 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-9672a780ee4515eda65e | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 81936 |
|---|
| PubChem Compound ID | 33528 |
|---|
| Kegg Compound ID | C18752 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
