| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:08:10 UTC |
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| Update Date | 2016-11-09 01:14:02 UTC |
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| Accession Number | CHEM009620 |
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| Identification |
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| Common Name | Isophthalic acid |
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| Class | Small Molecule |
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| Description | A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. |
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| Contaminant Sources | - HPV EPA Chemicals
- OECD HPV Chemicals
- STOFF IDENT Compounds
- 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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| IPA | ChEBI | | m-Benzenedicarboxylic acid | ChEBI | | Meta-benzenedicarboxylic acid | ChEBI | | m-Benzenedicarboxylate | Generator | | Meta-benzenedicarboxylate | Generator | | Isophthalate | Generator | | Isophthalate, copper (+2) salt | MeSH | | Isophthalate, disodium salt | MeSH | | Isophthalate, calcium (1:1)salt | MeSH | | Isophthalate, copper (+2) salt (1:1) | MeSH | | Isophthalate, iron (+2) salt | MeSH | | Isophthalate, iron (+2) salt (1:1) | MeSH |
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| Chemical Formula | C8H6O4 |
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| Average Molecular Mass | 166.132 g/mol |
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| Monoisotopic Mass | 166.027 g/mol |
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| CAS Registry Number | 121-91-5 |
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| IUPAC Name | benzene-1,3-dicarboxylic acid |
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| Traditional Name | isophthalic acid |
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| SMILES | OC(=O)C1=CC(=CC=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
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| InChI Key | QQVIHTHCMHWDBS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2. |
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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 | M-phthalic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Meta_phthalic_acid
- Benzoic acid
- Benzoyl
- Dicarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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 | splash10-014i-0900000000-2b294096ec372e4d48b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-00e97cd6eb978e67e716 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v6s-9500000000-689bde9414739bc54465 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-8db4943d46976cf31074 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-2900000000-da55ec5e51422639f2c3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-9400000000-a5a5e8f5aea4f6e298d3 | 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 | CPD0-1267 |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Isophthalic_acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | 30802 |
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| PubChem Compound ID | 8496 |
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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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