Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 10:27:11 UTC |
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Update Date | 2021-09-26 23:05:11 UTC |
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HMDB ID | HMDB0252536 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Furagin |
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Description | Furagin, also known as furazidin or akritoin, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review a significant number of articles have been published on Furagin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Furagin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Furagin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | [O-][N+](=O)C1=CC=C(O1)C=CC=NN1CC(=O)NC1=O InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16) |
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Synonyms | Value | Source |
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1-((3-(5-Nitro-2-furyl)allylidene)amino)-hydantoin | ChEBI | Akritoin | ChEBI | Furazidin | ChEBI | Furazidine | ChEBI | NF 416 | ChEBI | NF-416 | ChEBI | NF416 | ChEBI | Solafur | MeSH |
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Chemical Formula | C10H8N4O5 |
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Average Molecular Weight | 264.197 |
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Monoisotopic Molecular Weight | 264.049469374 |
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IUPAC Name | 1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-2,4-dione |
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Traditional Name | 1-{[3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]amino}imidazolidine-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | [O-][N+](=O)C1=CC=C(O1)C=CC=NN1CC(=O)NC1=O |
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InChI Identifier | InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16) |
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InChI Key | DECBQELQORZLLP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. |
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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 | Imidazolidines |
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Direct Parent | Hydantoins |
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Alternative Parents | |
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Substituents | - Hydantoin
- Alpha-amino acid or derivatives
- Nitroaromatic compound
- 2-nitrofuran
- Semicarbazone
- Dicarboximide
- Furan
- Heteroaromatic compound
- Semicarbazide
- C-nitro compound
- Carbonic acid derivative
- N-alkylated hydrazone
- Organic nitro compound
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Azacycle
- Oxacycle
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic zwitterion
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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]+ | 154.625 | 30932474 | DeepCCS | [M-H]- | 152.229 | 30932474 | DeepCCS | [M-2H]- | 185.444 | 30932474 | DeepCCS | [M+Na]+ | 160.537 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Furagin,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)CN(N=CC=CC2=CC=C([N+](=O)[O-])O2)C1=O | 2682.9 | Semi standard non polar | 33892256 | Furagin,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)CN(N=CC=CC2=CC=C([N+](=O)[O-])O2)C1=O | 2606.5 | Standard non polar | 33892256 | Furagin,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)CN(N=CC=CC2=CC=C([N+](=O)[O-])O2)C1=O | 4112.7 | Standard polar | 33892256 | Furagin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)CN(N=CC=CC2=CC=C([N+](=O)[O-])O2)C1=O | 2959.9 | Semi standard non polar | 33892256 | Furagin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)CN(N=CC=CC2=CC=C([N+](=O)[O-])O2)C1=O | 2816.1 | Standard non polar | 33892256 | Furagin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)CN(N=CC=CC2=CC=C([N+](=O)[O-])O2)C1=O | 4045.8 | Standard polar | 33892256 |
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