| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:36 UTC |
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| Update date | 2017-01-19 02:36:30 UTC |
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| FoodComEx ID | PC000625 |
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| FoodDB Record | FDB022503 |
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| Chemical Information |
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| Name | 4-Nitrophenol |
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| Description | 4-Nitrophenol is a phenolic metabolite of environmental chemicals present in samples from the general population.
4-Nitrophenol measurement in urine is used in biological monitoring for establishing the presence and magnitude of exposures to pesticides. (PMID 15899376) (Methods in Biotechnology, 2006,61-78) [HMDB] |
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| CAS Number | 100-02-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Hydroxy-4-nitrobenzene | hmdb | | 4-Hydroxynitrobenzene | hmdb | | 4-Nitrophenol | hmdb | | Mononitrophenol | hmdb | | Niphen | hmdb | | p-Hydroxynitrobenzene | hmdb | | p-Nitrophenol | hmdb | | Paranitrophenol | hmdb | | PNP | ChEBI |
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| Chemical Formula | C6H5NO3 |
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| IUPAC name | 4-nitrophenol |
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| InChI Identifier | InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H |
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| InChI Key | BTJIUGUIPKRLHP-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1=CC=C(C=C1)[N+]([O-])=O |
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| Average Molecular Weight | 139.1088 |
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| Monoisotopic Molecular Weight | 139.026943031 |
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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
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen 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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| 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 2 g |
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| Delivery Time | Not Available |
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| Storage Form | liquid |
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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 | H447 |
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| Glentham | GK3547 |
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| MetaSci | HMDB0001232 |
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| Sigma-Aldrich | HMDB0001232 |
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| Toronto Research Chemicals | N496945 |
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