EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:17563 - phthalate(2−)

ChEBI IDCHEBI:17563
ChEBI Namephthalate(2−)
Stars
ASCII Namephthalate(2-)
DefinitionA phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid.
Secondary ChEBI IDsCHEBI:14831, CHEBI:26090
Last Modified26 April 2021
DownloadsMolfile
FormulaC8H4O4
Net Charge-2
Average Mass164.116
Monoisotopic Mass164.01206
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-2
InChIKeyXNGIFLGASWRNHJ-UHFFFAOYSA-L
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(2−) (CHEBI:17563) has role human xenobiotic metabolite (CHEBI:76967)
phthalate(2−) (CHEBI:17563) is a dicarboxylic acid dianion (CHEBI:28965)
phthalate(2−) (CHEBI:17563) is a phthalate (CHEBI:26092)
phthalate(2−) (CHEBI:17563) is conjugate base of phthalate(1−) (CHEBI:30800)
Incoming Relation(s)
3,4-dihydroxyphthalate(2−) (CHEBI:58137) has functional parent phthalate(2−) (CHEBI:17563)
phthalate(1−) (CHEBI:30800) is conjugate acid of phthalate(2−) (CHEBI:17563)
IUPAC Name 
benzene-1,2-dicarboxylate
Synonym  Source
1,2-benzenedicarboxylateChEBI
UniProt Name  Source
phthalateUniProt
Manual XrefsDatabases
C01606KEGG COMPOUND
c0181UM-BBD
Registry NumbersSources
Gmelin:3530Gmelin
Reaxys:3906509Reaxys
CAS:3198-29-6ChemIDplus