| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:33:53 UTC |
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| Update Date | 2016-11-09 01:09:16 UTC |
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| Accession Number | CHEM004071 |
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| Identification |
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| Common Name | Picric acid |
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| Class | Small Molecule |
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| Description | A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. |
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| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- OECD HPV Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2-Hydroxy-1,3,5-trinitrobenzene | ChEBI | | Acide picrique | ChEBI | | C.I. 10305 | ChEBI | | CI 10305 | ChEBI | | Pikrinsaeure | ChEBI | | TNP | ChEBI | | Picrate | Generator | | Picric acid, lead (2+) salt | MeSH | | Picric acid, potassium salt | MeSH | | Picric acid, sodium salt | MeSH | | Trinitrophenol | MeSH | | Picric acid, ammonium salt | MeSH | | 2,4,6-Trinitrophenol | MeSH |
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| Chemical Formula | C6H3N3O7 |
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| Average Molecular Mass | 229.104 g/mol |
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| Monoisotopic Mass | 228.997 g/mol |
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| CAS Registry Number | 88-89-1 |
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| IUPAC Name | 2,4,6-trinitrophenol |
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| Traditional Name | picric acid |
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| SMILES | OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O |
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| InChI Identifier | InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H |
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| InChI Key | OXNIZHLAWKMVMX-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
- 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-1090000000-a7237635343d084ba9e0 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-7c8359573e584f33f6f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0090000000-aa4f34dbfe698f27b778 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-0490000000-a9229570fff520b205c4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-923993eebf53eea22a75 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-7b151721e315e830d541 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-1190000000-0d6a6fc3543c67a5f8b6 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB03651 |
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| HMDB ID | HMDB0256536 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | CPD-17566 |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Picric_acid |
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| Chemspider ID | 6688 |
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| ChEBI ID | 46149 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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