| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:39:11 UTC |
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| Update Date | 2016-11-09 01:13:44 UTC |
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| Accession Number | CHEM008139 |
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| Identification |
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| Common Name | Bitertanol I |
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| Class | Small Molecule |
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| Description | A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol | MeSH | | Bitertanol | MeSH |
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| Chemical Formula | C20H23N3O2 |
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| Average Molecular Mass | 337.423 g/mol |
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| Monoisotopic Mass | 337.179 g/mol |
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| CAS Registry Number | 55179-31-2 |
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| IUPAC Name | 1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol |
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| Traditional Name | 1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol |
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| SMILES | CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1 |
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| InChI Identifier | InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 |
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| InChI Key | VGPIBGGRCVEHQZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Biphenyls and derivatives |
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| Direct Parent | Biphenyls and derivatives |
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| Alternative Parents | |
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| Substituents | - Biphenyl
- Phenoxy compound
- Phenol ether
- Azole
- Heteroaromatic compound
- 1,2,4-triazole
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9024000000-9db552e51d434f112974 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9020000000-eef9da01c7dc1efb4bd2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-9400000000-6e63717b4c81f2a43f7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9000000000-a6885350d53995006015 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9200000000-2978a036d550d65db3bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9100000000-9e00d83f3e54391d538a | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 83851 |
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| PubChem Compound ID | 91656 |
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| Kegg Compound ID | C11258 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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