| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 05:01:25 UTC |
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| Update Date | 2016-11-09 01:15:16 UTC |
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| Accession Number | CHEM015740 |
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| Identification |
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| Common Name | 1,2,4-Benzenetricarboxylic acid |
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| Class | Small Molecule |
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| Description | Benzene substituted at the 1,2, and 4 positions by carboxy groups. |
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| Contaminant Sources | - OECD HPV Chemicals
- ToxCast & Tox21 Chemicals
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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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| 1,2,4-Benzenetricarboxylic acid | ChEBI | | 1,2,4-Tricarboxybenzene | ChEBI | | 1,3,4-Benzenetricarboxylic acid | ChEBI | | 1,4,5-Benzenetricarboxylic acid | ChEBI | | 4-Carboxyphthalic acid | ChEBI | | Benzene-1,2,4-tricarboxylic acid | ChEBI | | TMA | ChEBI | | 1,2,4-Benzenetricarboxylate | Generator | | 1,3,4-Benzenetricarboxylate | Generator | | 1,4,5-Benzenetricarboxylate | Generator | | 4-Carboxyphthalate | Generator | | Benzene-1,2,4-tricarboxylate | Generator | | Trimellitate | Generator | | Trimellitic acid, copper salt | MeSH | | Trimellitic acid, cobalt (+2) salt (1:1) | MeSH | | Trimellitic acid | MeSH |
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| Chemical Formula | C9H6O6 |
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| Average Molecular Mass | 210.141 g/mol |
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| Monoisotopic Mass | 210.016 g/mol |
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| CAS Registry Number | 528-44-9 |
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| IUPAC Name | benzene-1,2,4-tricarboxylic acid |
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| Traditional Name | trimellitic acid |
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| SMILES | OC(=O)C1=CC=C(C(O)=O)C(=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) |
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| InChI Key | ARCGXLSVLAOJQL-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Benzoic acid
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0190000000-a38f32f15df5ddb27ce1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03xr-0690000000-337ca4605bc59b86f968 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xs-1900000000-1f817d17267ebeb323d7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-066r-0960000000-c0023f3b9e9742c82f01 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-0910000000-77c78edc08dea6e90d63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xr-1900000000-f1eb4e34939a57533bae | 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 | Not Available |
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| HMDB ID | Not Available |
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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 | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Trimellitic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | 166055 |
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| PubChem Compound ID | 10708 |
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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 | Not Available |
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