| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:50:35 UTC |
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| Update Date | 2016-11-09 01:22:54 UTC |
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| Accession Number | CHEM043352 |
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| Identification |
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| Common Name | Prohexadion |
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| Class | Small Molecule |
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| Description | A 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. |
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| Contaminant Sources | |
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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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| 3,5-Dioxo-4-(1-oxopropyl)cyclohexanecarboxylic acid | ChEBI | | 3,5-Dioxo-4-propanoylcyclohexane-1-carboxylic acid | ChEBI | | 3,5-Dioxo-4-propionylcyclohexanecarboxylic acid | ChEBI | | DOCOC | ChEBI | | 3,5-Dioxo-4-(1-oxopropyl)cyclohexanecarboxylate | Generator | | 3,5-Dioxo-4-propanoylcyclohexane-1-carboxylate | Generator | | 3,5-Dioxo-4-propionylcyclohexanecarboxylate | Generator |
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| Chemical Formula | C10H12O5 |
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| Average Molecular Mass | 212.201 g/mol |
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| Monoisotopic Mass | 212.068 g/mol |
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| CAS Registry Number | 88805-35-0 |
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| IUPAC Name | 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid |
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| Traditional Name | 3,5-dioxo-4-propanoylcyclohexane-1-carboxylic acid |
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| SMILES | CCC(=O)C1C(=O)CC(CC1=O)C(O)=O |
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| InChI Identifier | InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15) |
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| InChI Key | BUCOQPHDYUOJSI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Beta-diketones |
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| Alternative Parents | |
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| Substituents | - 1,3-diketone
- Cyclic ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-01ot-0940000000-e74f4e18fde516d8c987 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-2910000000-535443785babadf462b8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ku-9400000000-c4bdb199e8ca212a0fe7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0790000000-7580a608fb95b5ffa34b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-1910000000-dec54f0b8dcd56db7b65 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-9800000000-9ea0b2e98b1a44f9f64b | 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 | 137380 |
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| PubChem Compound ID | 184900 |
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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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