| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:42:45 UTC |
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| Update Date | 2026-03-26 18:33:49 UTC |
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| Accession Number | CHEM008284 |
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| Identification |
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| Common Name | Metrafenone |
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| Class | Small Molecule |
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| Description | A member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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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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| 3'-Bromo-2,3,4,6'-tetramethoxy-2',6-dimethylbenzophenone | ChEBI | | BAS 560 02F | ChEBI | | Metrafenone | MeSH |
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| Chemical Formula | C19H21BrO5 |
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| Average Molecular Mass | 409.276 g/mol |
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| Monoisotopic Mass | 408.057 g/mol |
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| CAS Registry Number | 220899-03-6 |
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| IUPAC Name | (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone |
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| Traditional Name | (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone |
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| SMILES | COC1=C(C(=O)C2=C(OC)C(OC)=C(OC)C=C2C)C(C)=C(Br)C=C1 |
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| InChI Identifier | InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 |
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| InChI Key | AMSPWOYQQAWRRM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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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 | Benzophenones |
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| Direct Parent | Benzophenones |
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| Alternative Parents | |
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| Substituents | - Benzophenone
- Diphenylmethane
- Aryl-phenylketone
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aryl ketone
- Methoxybenzene
- Halobenzene
- Bromobenzene
- Toluene
- Alkyl aryl ether
- Aryl bromide
- Aryl halide
- Ketone
- Ether
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-0a4i-0062900000-12907a2418f53b5fd96b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-0091100000-d4b35a8e25baba7f4631 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0960000000-fca5978b2906db43ed2b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0100900000-8c4ef21235e67258a76a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0526900000-9e471cebb60e5bc9952c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aos-2912000000-ff087469812d8b6b2c2c | 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 | 83345 |
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| PubChem Compound ID | 6451057 |
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| Kegg Compound ID | Not Available |
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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 | |
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