CHEBI:28872 - o-toluate

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ChEBI Name o-toluate
ChEBI ID CHEBI:28872
ChEBI ASCII Name o-toluate
Definition A toluate that is the conjugate base of o-toluic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:19781
Supplier Information
Download Molfile XML SDF
Formula C8H7O2
Net Charge -1
Average Mass 135.13998
Monoisotopic Mass 135.04515
InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M
SMILES Cc1ccccc1C([O-])=O
Roles Classification
Biological Role(s): xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound.
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ChEBI Ontology
Outgoing o-toluate (CHEBI:28872) has role xenobiotic metabolite (CHEBI:76206)
o-toluate (CHEBI:28872) is a toluate (CHEBI:27021)
o-toluate (CHEBI:28872) is conjugate base of o-toluic acid (CHEBI:36632)
Incoming 2-methylbenzoyl-AMP(1−) (CHEBI:188503) has functional parent o-toluate (CHEBI:28872)
2-methylbenzoyl-CoA(4−) (CHEBI:188502) is a o-toluate (CHEBI:28872)
o-toluic acid (CHEBI:36632) is conjugate acid of o-toluate (CHEBI:28872)
IUPAC Name
2-methylbenzoate
Synonyms Sources
2-toluate ChEBI
o-Methylbenzoate UM-BBD
o-Methylbenzoate KEGG COMPOUND
o-Toluate KEGG COMPOUND
Manual Xrefs Databases
c0251 UM-BBD
C07215 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1866622 Reaxys Registry Number Reaxys
1866622 Beilstein Registry Number Beilstein
Last Modified
01 September 2014