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CHEBI:132872 - mono(3-carboxypropyl) phthalate

ChEBI IDCHEBI:132872
ChEBI Namemono(3-carboxypropyl) phthalate
Stars
DefinitionA phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid.
Last Modified29 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC12H12O6
Net Charge0
Average Mass252.222
Monoisotopic Mass252.06339
SMILESO=C(O)CCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)
InChIKeyIYTPMLIWBZMBSL-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
Application:
endocrine disruptor  Any compound that can disrupt the functions of the endocrine (hormone) system
ChEBI Ontology
Outgoing Relation(s)
mono(3-carboxypropyl) phthalate (CHEBI:132872) has functional parent 4-hydroxybutyric acid (CHEBI:30830)
mono(3-carboxypropyl) phthalate (CHEBI:132872) has role human urinary metabolite (CHEBI:84087)
mono(3-carboxypropyl) phthalate (CHEBI:132872) has role human xenobiotic metabolite (CHEBI:76967)
mono(3-carboxypropyl) phthalate (CHEBI:132872) is a dicarboxylic acid (CHEBI:35692)
mono(3-carboxypropyl) phthalate (CHEBI:132872) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-[(3-carboxypropoxy)carbonyl]benzoic acid
Synonyms  Source
mono-3-carboxypropyl phthalateChEBI
mono-(3-carboxypropyl) phthalateChEBI
Registry NumbersSources
Reaxys:11280114Reaxys
Citations