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CHEBI:30800 - phthalate(1−)

ChEBI IDCHEBI:30800
ChEBI Namephthalate(1−)
Stars
ASCII Namephthalate(1-)
DefinitionA phthalate that is the conjugate base of phthalic acid.
Last Modified26 April 2021
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC8H5O4
Net Charge-1
Average Mass165.124
Monoisotopic Mass165.01933
SMILESO=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1
InChIKeyXNGIFLGASWRNHJ-UHFFFAOYSA-M
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
phthalate(1−) (CHEBI:30800) has role human xenobiotic metabolite (CHEBI:76967)
phthalate(1−) (CHEBI:30800) is a dicarboxylic acid monoanion (CHEBI:35695)
phthalate(1−) (CHEBI:30800) is a phthalate (CHEBI:26092)
phthalate(1−) (CHEBI:30800) is conjugate acid of phthalate(2−) (CHEBI:17563)
phthalate(1−) (CHEBI:30800) is conjugate base of phthalic acid (CHEBI:29069)
Incoming Relation(s)
phthalic acid (CHEBI:29069) is conjugate acid of phthalate(1−) (CHEBI:30800)
phthalate(2−) (CHEBI:17563) is conjugate base of phthalate(1−) (CHEBI:30800)
IUPAC Name 
2-carboxybenzoate
Synonym  Source
hydrogen phthalateChEBI
Registry NumbersSources
Reaxys:1876115Reaxys
Gmelin:328025Gmelin