Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:27:42 UTC |
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Update Date | 2021-09-26 22:55:31 UTC |
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HMDB ID | HMDB0246442 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl |
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Description | 2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. Based on a literature review very few articles have been published on 2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxy-2,3,3',4',5-pentachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 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 | OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H |
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Synonyms | Value | Source |
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2,3,3',4',5-Pentachloro-4-biphenylol | Kegg | 2,3,3',4',5-pentachloro-4-Hydroxybiphenyl | MeSH | 4-OH-2,3,5,3',4'-Pentachlorobiphenyl | MeSH | 4-OH-PeCB2 | MeSH | 4-Hydroxy-2,3,5,3',4'-pentachlorobiphenyl | MeSH |
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Chemical Formula | C12H5Cl5O |
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Average Molecular Weight | 342.42 |
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Monoisotopic Molecular Weight | 339.8783033 |
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IUPAC Name | 2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol |
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Traditional Name | 2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H |
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InChI Key | WGNCTWHUJUDFCH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. |
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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 | Biphenyls and derivatives |
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Direct Parent | Polychlorinated biphenyls |
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Alternative Parents | |
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Substituents | - Polychlorinated biphenyl
- 1,2-dichlorobenzene
- 3-halophenol
- 2-halophenol
- 3-chlorophenol
- 2-chlorophenol
- Chlorobenzene
- Halobenzene
- Phenol
- Aryl halide
- Aryl chloride
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl | OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl | 3708.6 | Standard polar | 33892256 | 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl | OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl | 2418.0 | Standard non polar | 33892256 | 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl | OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl | 2439.6 | Semi standard non polar | 33892256 |
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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 - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-1039000000-e50e3dd7b3350fff3ac2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 10V, Positive-QTOF | splash10-0006-0009000000-0d514ae3f24da4759635 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 20V, Positive-QTOF | splash10-01ox-0009000000-fb3d0ba3b9a5f9c3124e | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 40V, Positive-QTOF | splash10-02t9-0094000000-ae3722f6b925eac78d0b | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 10V, Negative-QTOF | splash10-000i-0009000000-ad6ef42563fbc895ecf1 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 20V, Negative-QTOF | splash10-000i-0009000000-48b99c9397fac1dad54f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 40V, Negative-QTOF | splash10-01p9-0059000000-05f4c677e0b039f76bd5 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 10V, Positive-QTOF | splash10-0006-0009000000-3fbcad5bdea485873dc0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 20V, Positive-QTOF | splash10-0006-0009000000-3fbcad5bdea485873dc0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 40V, Positive-QTOF | splash10-015c-0091000000-564381a0bedbbeb53c9c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 10V, Negative-QTOF | splash10-000i-0009000000-33874703afebb486d594 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 20V, Negative-QTOF | splash10-000i-0009000000-33874703afebb486d594 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 40V, Negative-QTOF | splash10-015l-4092000000-ddfa98cf978217fbdd7b | 2021-10-12 | Wishart Lab | View Spectrum |
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