72106 <common-name>5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, methyl ester</common-name> <description>5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, methyl ester belongs to the benzofuranones, a subclass of benzofurans within the organic compounds. It is classified as an organoheterocyclic compound with the formula C10H6O5 and an average molecular weight of 206.15 g/mol.</description> <cas>2902-64-9</cas> <pubchem-id>76180</pubchem-id> <chemical-formula>C10H6O5</chemical-formula> <weight>206.15</weight> <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">2026-04-03T21:01:37Z</created-at> <updated-at type="dateTime">2026-08-18T04:18:46Z</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>COC(=O)C1=CC=C2C(=O)OC(=O)C2=C1</moldb-smiles> <moldb-formula>C10H6O5</moldb-formula> <moldb-inchi>InChI=1S/C10H6O5/c1-14-8(11)5-2-3-6-7(4-5)10(13)15-9(6)12/h2-4H,1H3</moldb-inchi> <moldb-inchikey>JWKWYRVXHBOBRF-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">206.153</moldb-average-mass> <moldb-mono-mass type="decimal">206.021523</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>68663</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>CHEM067999</chemdb-id> <dsstox-id>DTXSID4062692</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00028601</susdat-id> <iupac>methyl 1,3-dioxo-2-benzofuran-5-carboxylate</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>Organoheterocyclic compounds</superklass> <klass>Benzofurans</klass> <subklass>Benzofuranones</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0151834</sync-id> <structure-inchikey>JWKWYRVXHBOBRF-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000000000000000000000020000000008000000000000000000000000000040080000000000000800000000000000000000000000020800000800100000000000000000000000000010000000040000000100000002000000000000000000000000000000000000040000000800000000000000080000000000000000000000000000000020000000000000000000000084000000000000000000000000000200000000000000000000000000000000000000000000000004000100000000200000000000000200000000000000040000000000400000000000001000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>5000020001060e0480000040110820000000140001052000003420400200000c40220010128000000000410800800000042000a0018c32010002443000a0400084110480021004000090102010620300000005805101113250000422002009000c280407004002002000000044300000200680100025e0041108202002110003004400084c50020808004200880c0008311c8012444014820024080020c0808400c100800001400002000940013c211012c00400894308401880420008480210400000840408001301800000040102800400000002005020050002040800010010100010001100080000040001122000001000108040000a0000000050800000</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������(�������(�������(������@(������@h�������@h�������@(�������(�������(�������(�������(�������(������@(������@h������������ ��(��� ��h���h���h��� � (�� � ��(�� �h���h� �h�B������� ������ � ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:21:09Z</structure-indexed-at> </compound>