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CHEBI:132578 - monopentyl phthalate
| Formula | C13H16O4 |
| Net Charge | 0 |
| Average Mass | 236.267 |
| Monoisotopic Mass | 236.10486 |
| SMILES | CCCCCOC(=O)c1ccccc1C(=O)O |
| InChI | InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15) |
| InChIKey | FPGPRAKRYDSZAW-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (20951405) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. |
| Applications: | anti-estrogen A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present. endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| monopentyl phthalate (CHEBI:132578) has functional parent pentan-1-ol (CHEBI:44884) |
| monopentyl phthalate (CHEBI:132578) has role anti-estrogen (CHEBI:50751) |
| monopentyl phthalate (CHEBI:132578) has role rat metabolite (CHEBI:86264) |
| monopentyl phthalate (CHEBI:132578) has role xenobiotic metabolite (CHEBI:76206) |
| monopentyl phthalate (CHEBI:132578) is a phthalic acid monoester (CHEBI:132610) |
| IUPAC Names |
|---|
| 2-[(pentyloxy)carbonyl]benzoic acid |
| 2-[(octyloxy)carbonyl]benzoic acid |
| Synonyms | Source |
|---|---|
| mono-n-pentyl phthalate | ChEBI |
| 1,2-Benzenedicarboxylic acid, monopentyl ester | ChemIDplus |
| phthalic acid monopentyl este | ChEBI |
| monoamyl phthalate | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:2456501 | Reaxys |
| CAS:24539-56-8 | ChemIDplus |
| CAS:24539-56-8 | NIST Chemistry WebBook |
| Citations |
|---|