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 15:42:35 UTC |
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Update Date | 2021-09-26 23:10:59 UTC |
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HMDB ID | HMDB0255834 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | o-(pentafluorobenzyloxycarbonyl)benzoyl chloride |
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Description | difluoro(2,3,4-trifluorophenyl)methyl 2-(carbonochloridoyl)benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on difluoro(2,3,4-trifluorophenyl)methyl 2-(carbonochloridoyl)benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-(pentafluorobenzyloxycarbonyl)benzoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-(pentafluorobenzyloxycarbonyl)benzoyl chloride 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 | FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O InChI=1S/C15H6ClF5O3/c16-13(22)7-3-1-2-4-8(7)14(23)24-15(20,21)9-5-6-10(17)12(19)11(9)18/h1-6H |
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Synonyms | Value | Source |
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Difluoro(2,3,4-trifluorophenyl)methyl 2-(carbonochloridoyl)benzoic acid | Generator | PBBCI CPD | MeSH | 2-(Pentafluorobenzyloxycarbonyl)benzoyl chloride | MeSH |
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Chemical Formula | C15H6ClF5O3 |
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Average Molecular Weight | 364.65 |
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Monoisotopic Molecular Weight | 363.9925626 |
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IUPAC Name | difluoro(2,3,4-trifluorophenyl)methyl 2-(carboxy)benzoate |
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Traditional Name | difluoro(2,3,4-trifluorophenyl)methyl 2-(carboxy)benzoate |
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CAS Registry Number | Not Available |
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SMILES | FC1=C(F)C(F)=C(C=C1)C(F)(F)OC(=O)C1=CC=CC=C1C(Cl)=O |
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InChI Identifier | InChI=1S/C15H6ClF5O3/c16-13(22)7-3-1-2-4-8(7)14(23)24-15(20,21)9-5-6-10(17)12(19)11(9)18/h1-6H |
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InChI Key | MQUVUTDMTNEOPU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzyloxycarbonyl
- Benzoyl
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Carboxylic acid ester
- Acyl chloride
- Acyl halide
- Carboxylic acid derivative
- Organofluoride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alkyl halide
- Alkyl fluoride
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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]+ | 174.545 | 30932474 | DeepCCS | [M-H]- | 172.187 | 30932474 | DeepCCS | [M-2H]- | 206.196 | 30932474 | DeepCCS | [M+Na]+ | 181.424 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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