108856 <common-name>Methanaminium, N,N,N-trimethyl-, 1,2-benzenedicarboxylate (1:1)</common-name> <description>Methanaminium, N,N,N-trimethyl-, 1,2-benzenedicarboxylate (1:1) is an organic compound with the formula C12H17NO4 and an average molecular weight of 239.27 g/mol. Methanaminium, N,N,N-trimethyl-, 1,2-benzenedicarboxylate (1:1) belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is associated with one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.</description> <cas>79723-02-7</cas> <pubchem-id>59012934</pubchem-id> <chemical-formula>C12H17NO4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-05T17:22:26Z</created-at> <updated-at type="dateTime">2026-05-20T18:32:51Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C[N+](C)(C)C.OC(=O)C1=CC=CC=C1C([O-])=O</moldb-smiles> <moldb-formula>C12H17NO4</moldb-formula> <moldb-inchi>InChI=1S/C8H6O4.C4H12N/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2,3)4/h1-4H,(H,9,10)(H,11,12);1-4H3/q;+1/p-1</moldb-inchi> <moldb-inchikey>KQTFRASJMFIJPC-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">239.271</moldb-average-mass> <moldb-mono-mass type="decimal">239.115758</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>11657334</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM104749</chemdb-id> <dsstox-id>DTXSID00891096</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00078722</susdat-id> <iupac>N,N,N-Trimethylmethanaminium 2-carboxybenzoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0098061</sync-id> <structure-inchikey>KQTFRASJMFIJPC-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>200000000000000000000000000000000000000000000000000000004000002000000000080000000000000000000000000000000000000000008000020000000000000001000000000000000000000010000000000000000000000000000000000000000000000000000000000010040000000800000000000000000000000000100000020000000000000000000000000000000000000080000000000000001000000000000000000000000000000800000000000000000010000000000000000000000000200000000000000000000000000000044000000000400000000100000000100000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAARAAAAEAAAAIABBgBgAAAAAQMHICIAAAAB BAYAYAAAAAEDBgBgAAAAAQMGAGAAAAABAwgAaAAAAAMBAQYAKAAAAAMECAAo AAAAAwIGQCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAA AAMDAQZAKAAAAAMEBgAoAAAAAwQIICoAAAD/AwEIACgAAAADAgsAAQABAgAB AwABBAAFBiAGBygCBgggCAloDAkKaAwKC2gMCwxoDAwNaAwNDiAODyAOECgC DQhoDEIBAAAABggNDAsKCRcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:43:20Z</structure-indexed-at> </compound>