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CHEBI:132578 - monopentyl phthalate

Default Structure
ChEBI IDCHEBI:132578
ChEBI Namemonopentyl phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol.
Last Modified16 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC13H16O4
Net Charge0
Average Mass236.267
Monoisotopic Mass236.10486
SMILESCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=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)
InChIKeyFPGPRAKRYDSZAW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
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:
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
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-[(octyloxy)carbonyl]benzoic acid
2-[(pentyloxy)carbonyl]benzoic acid
Synonyms  Source
1,2-Benzenedicarboxylic acid, monopentyl esterChemIDplus
monoamyl phthalateChEBI
mono-n-pentyl phthalateChEBI
phthalic acid monopentyl esteChEBI
Registry NumbersSources
Reaxys:2456501Reaxys
CAS:24539-56-8NIST Chemistry WebBook
CAS:24539-56-8ChemIDplus
Citations