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CHEBI:132594 - monoisodecyl phthalate
| Formula | C18H26O4 |
| Net Charge | 0 |
| Average Mass | 306.402 |
| Monoisotopic Mass | 306.18311 |
| SMILES | CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)O |
| InChI | InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20) |
| InChIKey | ZICLWBMRDQUIDO-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (17536764) | |
| Bacillus sp. (ncbitaxon:1409) | - | PubMed (19322840) | |
| Rattus norvegicus (ncbitaxon:10116) | - | PubMed (17499416) |
| 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). human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. |
| Application: | endocrine disruptor Any compound that can disrupt the functions of the endocrine (hormone) system |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| monoisodecyl phthalate (CHEBI:132594) has role bacterial xenobiotic metabolite (CHEBI:76976) |
| monoisodecyl phthalate (CHEBI:132594) has role human xenobiotic metabolite (CHEBI:76967) |
| monoisodecyl phthalate (CHEBI:132594) has role rat metabolite (CHEBI:86264) |
| monoisodecyl phthalate (CHEBI:132594) is a phthalic acid monoester (CHEBI:132610) |
| IUPAC Name |
|---|
| 2-{[(8-methylnonyl)oxy]carbonyl}benzoic acid |
| Synonyms | Source |
|---|---|
| mono-8-methylnonyl phthalate | ChEBI |
| 1,2-Benzenedicarboxylic acid, monoisodecyl ester | ChemIDplus |
| phthalic acid monoisodecyl ester | ChEBI |
| 1,2-benzenedicarboxylic acid mono-8-methylnonyl ester | ChEBI |
| phthalic acid mono-8-methylnonyl ester | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:11158799 | Reaxys |
| CAS:31047-64-0 | ChemIDplus |
| Citations |
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