Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:06:23 UTC |
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Update Date | 2021-09-26 22:54:55 UTC |
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HMDB ID | HMDB0246067 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,5-Dinitrobenzoic acid |
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Description | 3,5-Dinitrobenzoic acid, also known as 3,5-dnba or dinitrobenzoate, belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. Based on a literature review very few articles have been published on 3,5-Dinitrobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dinitrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dinitrobenzoic 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)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11) |
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Synonyms | Value | Source |
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3,5-Dinitrobenzenecarboxylic acid | ChEBI | 3,5-DNBA | ChEBI | 3-Carboxy-1,5-dinitrobenzene | ChEBI | Dinitrobenzoic acid | ChEBI | DNBA | ChEBI | 3,5-Dinitrobenzenecarboxylate | Generator | Dinitrobenzoate | Generator | 3,5-Dinitrobenzoate | Generator | 4-Carboxy-2,6-dinitrophenyl | HMDB | 3,5-Dinitrobenzoic acid, silver salt | HMDB |
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Chemical Formula | C7H4N2O6 |
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Average Molecular Weight | 212.117 |
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Monoisotopic Molecular Weight | 212.006935857 |
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IUPAC Name | 3,5-dinitrobenzoic acid |
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Traditional Name | 3,5-dinitrobenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O |
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InChI Identifier | InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11) |
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InChI Key | VYWYYJYRVSBHJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid 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 | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Nitrobenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - Nitrobenzoate
- Benzoic acid
- Nitrobenzene
- Nitroaromatic compound
- Benzoyl
- Organic nitro compound
- C-nitro compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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 - 3,5-Dinitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-7290000000-d316071e39b52ab25c16 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 10V, Positive-QTOF | splash10-03di-0090000000-672fc08ae324866c9cfd | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 20V, Positive-QTOF | splash10-03di-0090000000-7451b0e6df00f707dea4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 40V, Positive-QTOF | splash10-03di-3190000000-a1f20062afce5fa9f061 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 10V, Negative-QTOF | splash10-03di-0090000000-13740c13b6ebcee57a4c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 20V, Negative-QTOF | splash10-03di-0090000000-13740c13b6ebcee57a4c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 40V, Negative-QTOF | splash10-03di-0090000000-13740c13b6ebcee57a4c | 2019-02-23 | Wishart Lab | View Spectrum |
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