Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:53 UTC |
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Update date | 2019-11-26 03:00:50 UTC |
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Primary ID | FDB005892 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phenylhydrazine |
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Description | Phenylhydrazine, also known as hydrazinobenzene or phenyldiazane, is a member of the class of compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Phenylhydrazine is soluble (in water) and a very strong basic compound (based on its pKa). Phenylhydrazine can be found in sweet bay, which makes phenylhydrazine a potential biomarker for the consumption of this food product. Phenylhydrazine is the chemical compound with the formula C6H5NHNH2. It is often abbreviated as PhNHNH2 . |
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CAS Number | 100-63-0 |
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Structure | |
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Synonyms | Synonym | Source |
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1-PHENYLHYDRAZINE | ChEBI | Hydrazinobenzene | ChEBI | Hydrazobenzene | ChEBI | Monophenylhydrazine | ChEBI | Phenyldiazane | ChEBI | Phenylhydrazin | ChEBI | PHNHNH2 | ChEBI | Phenylhydrazide | MeSH | Phenylhydrazine hydrochloride | MeSH | Phenylhydrazine monohydrochloride | MeSH | Phenylhydrazine monosulfate | MeSH | 1-Phenylhydrazine | biospider | Fenilidrazina | biospider | Fenylhydrazine | biospider | Hydrazine, phenyl-, hydrochloride | biospider | Hydrazine, phenyl-, hydrochloride (1:1) | biospider | Hydrazine, phenyl-, monohydrochloride | biospider | Phenylhydrazin hydrochlorid | biospider | Phenylhydrazine HCL | biospider | Phenylhydrazine hydrochlorid | biospider | Phenylhydrazine hydrochloride (van) | biospider | Phenylhydrazine-HCL | biospider | Phenylhydrazine.cntdot.HCL | biospider | Phenylhydrazine.HCL | biospider | Phenylhydrazinium chloride | biospider |
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Predicted Properties | |
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Chemical Formula | C6H8N2 |
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IUPAC name | phenylhydrazine |
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InChI Identifier | InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 |
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InChI Key | HKOOXMFOFWEVGF-UHFFFAOYSA-N |
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Isomeric SMILES | NNC1=CC=CC=C1 |
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Average Molecular Weight | 108.1411 |
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Monoisotopic Molecular Weight | 108.068748266 |
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Classification |
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Description | belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. |
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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 | Phenylhydrazines |
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Direct Parent | Phenylhydrazines |
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Alternative Parents | |
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Substituents | - Phenylhydrazine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Hydrazine 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | liquid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | 19.6 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 127 mg/mL at 25 oC | VALVANI,SC et al. (1981) |
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Experimental logP | 1.25 | HANSCH,C ET AL. (1995) |
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Experimental pKa | 5.21 | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-7e4a039ac643774eff4e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5900000000-cdf25c62f80acbfd5ab9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9000000000-fb55020d3202a0992e0e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-4900000000-c58b776073e02f120c76 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3900000000-1b3e9a8ecb3130f4a885 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056u-9100000000-36873e8e35cb75411c7a | JSpectraViewer |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C02304 |
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Pubchem Compound ID | 60962 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27924 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | PHENYLHYDRAZINE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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insectifuge | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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