| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:55:50 UTC |
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| Update Date | 2016-11-09 01:14:34 UTC |
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| Accession Number | CHEM012442 |
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| Identification |
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| Common Name | Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester |
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| Class | Small Molecule |
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| Description | Atraric Acid is a naturally occurring phenolic compound and ester with the IUPAC name methyl 2,4-dihydroxy-3,6-dimethylbenzoate and molecular formula C10H12O4. It occurs in the root-bark of Pygeum africanum and Evernia prunastri (Oakmoss). There is evidence to suggest that it has antiandrogenic activity in humans and its use in treatment of benign prostate hyperplasia, prostate cancer, and spinal and bulbar muscular atrophy has been investigated. |
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| Contaminant Sources | - HPV EPA 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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| Methyl 2,4-dihydroxy-3,6-dimethylbenzoic acid | Generator | | Atraric acid | MeSH | | Methyl Beta-orcinolcarboxylate | ChEMBL | | Methyl-Beta-orcinol carboxylate | ChEMBL | | Methyl b-orcinolcarboxylate | Generator | | Methyl b-orcinolcarboxylic acid | Generator | | Methyl beta-orcinolcarboxylic acid | Generator | | Methyl β-orcinolcarboxylate | Generator | | Methyl β-orcinolcarboxylic acid | Generator | | ATRARate | Generator | | Methyl-b-orcinol carboxylate | Generator | | Methyl-b-orcinol carboxylic acid | Generator | | Methyl-beta-orcinol carboxylic acid | Generator | | Methyl-β-orcinol carboxylate | Generator | | Methyl-β-orcinol carboxylic acid | Generator |
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| Chemical Formula | C10H12O4 |
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| Average Molecular Mass | 196.202 g/mol |
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| Monoisotopic Mass | 196.074 g/mol |
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| CAS Registry Number | 4707-47-5 |
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| IUPAC Name | methyl 2,4-dihydroxy-3,6-dimethylbenzoate |
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| Traditional Name | methyl 2,4-dihydroxy-3,6-dimethylbenzoate |
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| SMILES | COC(=O)C1=C(C)C=C(O)C(C)=C1O |
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| InChI Identifier | InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3 |
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| InChI Key | UUQHKWMIDYRWHH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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 | p-Hydroxybenzoic acid alkyl esters |
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| Alternative Parents | |
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| Substituents | - P-hydroxybenzoic acid alkyl ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Salicylic acid or derivatives
- P-xylenol
- Xylenol
- Benzoyl
- P-xylene
- Xylene
- M-cresol
- O-cresol
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | splash10-0002-0900000000-17176d8084883ee76b4b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0900000000-593c9167a8c96300d46e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kp-9700000000-ed51102c282effdff615 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-2e517de638a6d05823da | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-ce8a2f43ddb8bc048a6b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-7900000000-cf0624a988fc24114951 | 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 | Atraric acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 78435 |
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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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