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CHEBI:132587 - monoisopropyl phthalate
| Formula | C11H12O4 |
| Net Charge | 0 |
| Average Mass | 208.213 |
| Monoisotopic Mass | 208.07356 |
| SMILES | CC(C)OC(=O)c1ccccc1C(=O)O |
| InChI | InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13) |
| InChIKey | CXJOEMLCEGZVPL-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (12913283) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. |
| 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) |
| monoisopropyl phthalate (CHEBI:132587) has functional parent propan-2-ol (CHEBI:17824) |
| monoisopropyl phthalate (CHEBI:132587) has role anti-estrogen (CHEBI:50751) |
| monoisopropyl phthalate (CHEBI:132587) has role human xenobiotic metabolite (CHEBI:76967) |
| monoisopropyl phthalate (CHEBI:132587) is a isopropyl ester (CHEBI:35725) |
| monoisopropyl phthalate (CHEBI:132587) is a phthalic acid monoester (CHEBI:132610) |
| IUPAC Name |
|---|
| 2-{[(propan-2-yl)oxy]carbonyl}benzoic acid |
| Synonyms | Source |
|---|---|
| mono-2-propyl phthalate | ChEBI |
| 1,2-Benzenedicarboxylic acid, 1-(1-methylethyl) ester | ChemIDplus |
| 1,2-Benzenedicarboxylic acid, mono(1-methylethyl) ester | ChemIDplus |
| phthalic acid monoisopropyl ester | ChEBI |
| 2-(isopropyloxycarbonyl)benzoic acid | ChEBI |
| isoproyl hydrogen phthalate | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:2105857 | Reaxys |
| CAS:35118-50-4 | ChemIDplus |
| CAS:35118-50-4 | NIST Chemistry WebBook |
| Citations |
|---|