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 15:23:54 UTC |
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Update Date | 2021-09-26 23:10:36 UTC |
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HMDB ID | HMDB0255617 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid |
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Description | (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid, also known as nip-hapten or 4-hydroxy-3-iodo-5-nitro-benzeneacetate, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Based on a literature review a significant number of articles have been published on (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid 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=CC(=C(O)C(I)=C1)[N+]([O-])=O InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12) |
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Synonyms | Value | Source |
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(4-Hydroxy-5-iodo-3-nitrophenyl)acetic acid | ChEBI | 2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid | ChEBI | 4-Hydroxy-3-iodo-5-nitro-benzeneacetic acid | ChEBI | 4-Hydroxy-3-iodo-5-nitrobenzeneacetic acid | ChEBI | Nip-hapten | ChEBI | Nitrohydroxyiodophenylacetic acid | ChEBI | (4-Hydroxy-5-iodo-3-nitrophenyl)acetate | Generator | 2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetate | Generator | 4-Hydroxy-3-iodo-5-nitro-benzeneacetate | Generator | 4-Hydroxy-3-iodo-5-nitrobenzeneacetate | Generator | Nitrohydroxyiodophenylacetate | Generator | (4-Hydroxy-3-iodo-5-nitrophenyl)acetate | Generator | (4-Hydroxy-3-iodo-5-nitrophenyl)acetyl | MeSH | (4-Hydroxy-5-iodo-3-nitrophenyl)acetyl | MeSH | 5 Iodo 4 hydroxy 3 nitrophenacetyl | MeSH | 5-Iodo-4-hydroxy-3-nitrophenacetyl | MeSH | Acetyl hapten, nip | MeSH | Hapten, nip acetyl | MeSH | Hydroxyiodonitrophenylacetate | MeSH | NIP acetyl hapten | MeSH | NIP hapten | MeSH |
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Chemical Formula | C8H6INO5 |
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Average Molecular Weight | 323.042 |
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Monoisotopic Molecular Weight | 322.92907 |
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IUPAC Name | 2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid |
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Traditional Name | nip-hapten |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12) |
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InChI Key | KPWFDZXSCIFGNO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Nitrophenols |
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Direct Parent | Nitrophenols |
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Alternative Parents | |
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Substituents | - Nitrophenol
- Nitrobenzene
- Nitroaromatic compound
- 2-halophenol
- 2-iodophenol
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Monocyclic benzene moiety
- Organic nitro compound
- C-nitro compound
- Carboxylic acid derivative
- Carboxylic acid
- Organic 1,3-dipolar compound
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organohalogen compound
- Organic nitrogen compound
- Organoiodide
- 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 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 - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1191000000-347e59ae34abf145e13a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
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