| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:57:19 UTC |
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| Update Date | 2016-11-09 01:13:55 UTC |
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| Accession Number | CHEM009052 |
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| Identification |
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| Common Name | 1,4-Benzenedicarboxylic acid, 2,5-bis[(4-methylphenyl)amino]- |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA 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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| 2,5-Bis[(4-methylphenyl)amino]benzene-1,4-dicarboxylate | Generator | | 2,5-Di-p-toluidinoterephthalate | Generator |
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| Chemical Formula | C22H20N2O4 |
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| Average Molecular Mass | 376.412 g/mol |
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| Monoisotopic Mass | 376.142 g/mol |
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| CAS Registry Number | 10291-28-8 |
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| IUPAC Name | 2,5-bis[(4-methylphenyl)amino]benzene-1,4-dicarboxylic acid |
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| Traditional Name | 2,5-bis[(4-methylphenyl)amino]benzene-1,4-dicarboxylic acid |
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| SMILES | CC1=CC=C(NC2=CC(C(O)=O)=C(NC3=CC=C(C)C=C3)C=C2C(O)=O)C=C1 |
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| InChI Identifier | InChI=1S/C22H20N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28) |
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| InChI Key | FVLUGNOOEZYDNV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. |
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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 | P-phthalic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Para_phthalic_acid
- Aminobenzoic acid
- Aminobenzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Aniline or substituted anilines
- Aminotoluene
- Toluene
- Dicarboxylic acid or derivatives
- Vinylogous amide
- Amino acid or derivatives
- Amino acid
- Secondary amine
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 | splash10-004i-0009000000-79f9da445ba53dae8672 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05cr-0049000000-41dca6a6c3713f4842cd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002r-1192000000-97f6a8f74bf42066d7dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0019000000-97c0d4d9480f7f502a93 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-0098000000-dae39db618b67b1af893 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1294000000-85faffdb0b93595b9da5 | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 82524 |
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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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