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 16:17:51 UTC |
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Update Date | 2021-09-26 23:11:25 UTC |
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HMDB ID | HMDB0256042 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | p-Hydroxyfentiazac |
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Description | p-Hydroxyfentiazac belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. Based on a literature review a small amount of articles have been published on p-Hydroxyfentiazac. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-hydroxyfentiazac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Hydroxyfentiazac 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 | OC(=O)CC1=C(N=C(S1)C1=CC=C(O)C=C1)C1=CC=C(Cl)C=C1 InChI=1S/C17H12ClNO3S/c18-12-5-1-10(2-6-12)16-14(9-15(21)22)23-17(19-16)11-3-7-13(20)8-4-11/h1-8,20H,9H2,(H,21,22) |
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Synonyms | Value | Source |
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2-[4-(4-Chlorophenyl)-2-(4-hydroxyphenyl)-1,3-thiazol-5-yl]acetate | HMDB | 4-Hydroxyfentiazac | HMDB |
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Chemical Formula | C17H12ClNO3S |
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Average Molecular Weight | 345.8 |
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Monoisotopic Molecular Weight | 345.0226421 |
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IUPAC Name | 2-[4-(4-chlorophenyl)-2-(4-hydroxyphenyl)-1,3-thiazol-5-yl]acetic acid |
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Traditional Name | [4-(4-chlorophenyl)-2-(4-hydroxyphenyl)-1,3-thiazol-5-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1=C(N=C(S1)C1=CC=C(O)C=C1)C1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C17H12ClNO3S/c18-12-5-1-10(2-6-12)16-14(9-15(21)22)23-17(19-16)11-3-7-13(20)8-4-11/h1-8,20H,9H2,(H,21,22) |
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InChI Key | DJNVULSXUFPTJJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | 2,4,5-trisubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,4,5-trisubstituted 1,3-thiazole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Halobenzene
- Chlorobenzene
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 178.299 | 30932474 | DeepCCS | [M-H]- | 175.941 | 30932474 | DeepCCS | [M-2H]- | 210.041 | 30932474 | DeepCCS | [M+Na]+ | 185.268 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - p-Hydroxyfentiazac GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udr-0439000000-be6a4dc0887a27d8a499 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Hydroxyfentiazac GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 15102447 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 128907 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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