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CHEBI:132874 - mono[2-(carboxymethyl)hexyl] phthalate

ChEBI IDCHEBI:132874
ChEBI Namemono[2-(carboxymethyl)hexyl] phthalate
Stars
DefinitionA phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid.
Last Modified29 July 2016
SubmitterSteve
DownloadsMolfile
FormulaC16H20O6
Net Charge0
Average Mass308.330
Monoisotopic Mass308.12599
SMILESCCCCC(COC(=O)c1ccccc1C(=O)O)CC(=O)O
InChIInChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyCCNOZWPVQWCJFK-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[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) has role human urinary metabolite (CHEBI:84087)
mono[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) has role human xenobiotic metabolite (CHEBI:76967)
mono[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) is a dicarboxylic acid (CHEBI:35692)
mono[2-(carboxymethyl)hexyl] phthalate (CHEBI:132874) is a phthalic acid monoester (CHEBI:132610)
IUPAC Name 
2-({[2-(carboxymethyl)hexyl]oxy}carbonyl)benzoic acid
Synonyms  Source
mono-2-(carboxymethyl)hexyl phthalateChEBI
phthalic acid 1-(2-(carboxymethyl)hexyl) esterChEBI
1,2-Benzenedicarboxylic acid, 1-(2-(carboxymethyl)hexyl) esterChemIDplus
Registry NumbersSources
Reaxys:26026109Reaxys
CAS:82975-93-7ChemIDplus
Citations