| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:10:18 UTC |
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| Update Date | 2016-11-09 01:15:18 UTC |
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| Accession Number | CHEM016002 |
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| Identification |
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| Common Name | Actinomycin D |
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| Class | Small Molecule |
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| Description | A trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. |
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| Contaminant Sources | - HMDB Contaminants - Urine
- IARC Carcinogens Group 3
- 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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| beta-Isodurylic acid | ChEBI | | Mesitoic acid | ChEBI | | Mesitylenecarboxylic acid | ChEBI | | b-Isodurylate | Generator | | b-Isodurylic acid | Generator | | beta-Isodurylate | Generator | | Β-isodurylate | Generator | | Β-isodurylic acid | Generator | | Mesitoate | Generator | | Mesitylenecarboxylate | Generator | | 2,4,6-Trimethylbenzoate | Generator | | Mesitylenecarboxylic acid, sodium salt | MeSH |
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| Chemical Formula | C10H12O2 |
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| Average Molecular Mass | 164.204 g/mol |
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| Monoisotopic Mass | 164.084 g/mol |
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| CAS Registry Number | 50-76-0 |
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| IUPAC Name | 2,4,6-trimethylbenzoic acid |
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| Traditional Name | 2,4,6-trimethylbenzoic acid |
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| SMILES | CC1=CC(C)=C(C(O)=O)C(C)=C1 |
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| InChI Identifier | InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12) |
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| InChI Key | FFFIRKXTFQCCKJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
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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 | Benzoic acids |
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| Alternative Parents | |
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| Substituents | - Benzoic acid
- Benzoyl
- Monocarboxylic 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-0900000000-77179c960830c77c714d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0900000000-7841a70d9f81340cd800 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0avj-2900000000-cc4a4de300026959b7f6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-e25a053f42b04bb8fdaa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-0900000000-d8f2dc8843eaffbdfa26 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-0900000000-993ef4ccad8504465c9d | 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 | 64830 |
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| PubChem Compound ID | 10194 |
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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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