Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-19 02:42:22 UTC |
---|
Update Date | 2016-11-09 01:13:46 UTC |
---|
Accession Number | CHEM008272 |
---|
Identification |
---|
Common Name | Metconazole I |
---|
Class | Small Molecule |
---|
Description | A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. |
---|
Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
5-((4-Chlorophenyl)methyl)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol | MeSH | (1S,5R)-5-((4-Chlorophenyl)methyl)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol | MeSH | cis-Metconazole | MeSH |
|
---|
Chemical Formula | C17H22ClN3O |
---|
Average Molecular Mass | 319.830 g/mol |
---|
Monoisotopic Mass | 319.145 g/mol |
---|
CAS Registry Number | 125116-23-6 |
---|
IUPAC Name | 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol |
---|
Traditional Name | metconazole |
---|
SMILES | CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 |
---|
InChI Identifier | InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 |
---|
InChI Key | XWPZUHJBOLQNMN-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Iridoids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Aromatic monoterpenoid
- 11-noriridane monoterpenoid
- Monocyclic monoterpenoid
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Cyclopentanol
- Benzenoid
- 1,2,4-triazole
- Tertiary alcohol
- Azole
- Cyclic alcohol
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen 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, Positive | splash10-0uk9-0019000000-f36e8edc69ebb59d2ef9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-0090000000-46393d8763672bc5cfe7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9200000000-f4e566cd0cb206740134 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9003000000-019d5ccd41a9ab9e186d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9012000000-7264989e7366b6de30b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-839ef7865d2581933604 | 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 | 81773 |
---|
PubChem Compound ID | 86210 |
---|
Kegg Compound ID | C18476 |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|