| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:32:40 UTC |
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| Update date | 2017-01-19 02:36:36 UTC |
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| FoodComEx ID | PC000787 |
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| FoodDB Record | FDB022696 |
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| Chemical Information |
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| Name | Phenylglyoxylic acid |
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| Description | Phenylglyoxylic acid is one of the major urinary metabolites of toluene, o-, m- and p-xylenes, styrene and ethylbenzene. (PMID 3782394)
For the biological monitoring of workers exposure to solvent used in industry, its concentration is measured in human urine samples. (PMID 2739101) [HMDB] |
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| CAS Number | 611-73-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-oxo-2-Phenylacetate | ChEBI | | 2-Oxo-2-phenylacetic acid | hmdb | | a-Ketophenylacetate | Generator | | a-Ketophenylacetic acid | hmdb | | a-oxo-Benzeneacetate | Generator | | a-oxo-Benzeneacetic acid | Generator | | a-Oxobenzeneacetic acid | hmdb | | alpha-Ketophenylacetate | Generator | | alpha-Ketophenylacetic acid | hmdb | | alpha-oxo-Benzeneacetate | Generator | | alpha-oxo-Benzeneacetic acid | ChEBI | | alpha-Oxobenzeneacetic acid | hmdb | | Benzeneglyoxylate | Generator | | Benzeneglyoxylic acid | ChEBI | | BENZOYL-formate | Generator | | benzoyl-Formic acid | hmdb | | Benzoylformate | ChEBI | | benzoylformic acid | hmdb | | Oxophenylacetic acid | hmdb | | Phenylgloxylic acid | hmdb | | Phenylglyoxylate | ChEBI | | Phenylglyoxylic acid | hmdb | | Phenyloxoacetic acid | hmdb | | α-ketophenylacetate | Generator | | α-ketophenylacetic acid | Generator | | α-oxo-benzeneacetate | Generator | | α-oxo-benzeneacetic acid | Generator |
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| Chemical Formula | C8H6O3 |
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| IUPAC name | 2-oxo-2-phenylacetic acid |
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| InChI Identifier | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) |
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| InChI Key | FAQJJMHZNSSFSM-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C(=O)C1=CC=CC=C1 |
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| Average Molecular Weight | 150.1314 |
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| Monoisotopic Molecular Weight | 150.031694058 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
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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 | Benzoyl derivatives |
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| Direct Parent | Benzoyl derivatives |
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| Alternative Parents | |
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| Substituents | - Aryl ketone
- Benzoyl
- Keto acid
- Alpha-keto acid
- Alpha-hydroxy ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 700 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | D777 |
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| AKSci | J90551 |
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| MetaSci | HMDB0001587 |
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| Sigma-Aldrich | HMDB0001587 |
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| Toronto Research Chemicals | P327500 |
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