Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:22:39 UTC |
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Update Date | 2022-03-07 02:55:12 UTC |
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HMDB ID | HMDB0037131 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Furilazole |
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Description | Furilazole (CAS: 121776-33-8) belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. Furilazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Furilazole is a dichloroacetamide herbicide safener for gramineous crops. |
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Structure | CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1 InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3/t8-/m1/s1 |
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Synonyms | Value | Source |
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(5R)-2,2-Dimethyl-3-(dichloroacetyl)-5-(2-furanyl)oxazolidine | ChEBI | 2,2-Dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one | ChEBI | (R)-Furilazole | HMDB | 2,2-Dichloro-1-[(5R)-5-(2-furanyl)-2,2-dimethyl-3-oxazolidinyl]ethanone | HMDB | 2,2-Dichloro-1-[5-(2-furanyl)-2,2-dimethyl-3-oxazolidinyl]ethanone | HMDB | 3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-oxazolidine | HMDB | 3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyloxazolidine | HMDB | Nanogen index code fua (3-010) | HMDB | Furilazole | HMDB |
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Chemical Formula | C11H13Cl2NO3 |
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Average Molecular Weight | 278.13 |
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Monoisotopic Molecular Weight | 277.0272487 |
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IUPAC Name | 2,2-dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one |
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Traditional Name | 2,2-dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone |
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CAS Registry Number | 121776-57-6 |
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SMILES | CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1 |
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InChI Identifier | InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3/t8-/m1/s1 |
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InChI Key | MCNOFYBITGAAGM-MRVPVSSYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Oxazolidines |
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Direct Parent | Oxazolidines |
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Alternative Parents | |
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Substituents | - Furan
- Oxazolidine
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Carboxamide group
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Alkyl chloride
- Organic nitrogen compound
- Carbonyl group
- Alkyl halide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 97 - 98 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 160.321 | 30932474 | DeepCCS | [M-H]- | 157.963 | 30932474 | DeepCCS | [M-2H]- | 191.255 | 30932474 | DeepCCS | [M+Na]+ | 166.482 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Furilazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furilazole 10V, Positive-QTOF | splash10-004i-0090000000-18b26b978c4f814b4e1c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furilazole 20V, Positive-QTOF | splash10-004i-5290000000-9a7ba6a073146519e9d5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furilazole 40V, Positive-QTOF | splash10-001l-9100000000-7024e97c1314ccf76174 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furilazole 10V, Negative-QTOF | splash10-004i-0090000000-8603cf5957064d70c332 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furilazole 20V, Negative-QTOF | splash10-00pj-9340000000-aa2104c495ecf987b723 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Furilazole 40V, Negative-QTOF | splash10-014j-9410000000-59784f5f4f0bea34f3da | 2021-09-22 | Wishart Lab | View Spectrum |
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