126935 <common-name>Alpha-methylaconitate</common-name> <description>Alpha-methylaconitate belongs to the cyclohexylphenols, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C27H29Br1Cl2N2O7.</description> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C27H29Br1Cl2N2O7</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">2026-04-06T10:47:12Z</created-at> <updated-at type="dateTime">2026-04-06T10:47:12Z</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 nil="true"/> <moldb-formula>C27H29Br1Cl2N2O7</moldb-formula> <moldb-inchi>InChI=1S/C27H29BrCl2N2O7/c1-25(2,3)32-21(34)14-7-6-13-15(18(14)22(32)35)10-26(29)23(36)31(11-28)24(37)27(26,30)20(13)19-16(38-4)8-12(33)9-17(19)39-5/h6,8-9,14-15,18,20,33H,7,10-11H2,1-5H3</moldb-inchi> <moldb-inchikey>CFZIHKALHXEGBL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">642.0535196</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM122828</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00120671</susdat-id> <iupac nil="true"/> <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>Cyclohexylphenols</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0173398</sync-id> <structure-inchikey nil="true"/> <structure-fingerprint nil="true"/> <structure-pattern-fingerprint nil="true"/> <structure-pickle type="binary" nil="true" encoding="base64"/> <structure-indexed-at type="dateTime" nil="true"/> </compound>