32837 <common-name>Neoglucobrassicin</common-name> <description>Neoglucobrassicin is an organic compound with the chemical formula $\text{C}_{17}\text{H}_{22}\text{N}_2\text{O}_{10}\text{S}_2$ and an average molecular weight of 478.49 g/mol. Neoglucobrassicin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. The compound has been identified in or released from 13 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. Within the textiles, leather and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. Other recorded sources include food packaging from the food, food processing and cookware sector, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and lubricants from both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One further sector has also been recorded. Human exposure to neoglucobrassicin occurs through oral, inhalation, and touch routes.</description> <cas>5187-84-8</cas> <pubchem-id>656565</pubchem-id> <chemical-formula>C17H22N2O10S2</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">2016-05-26T02:52:53Z</created-at> <updated-at type="dateTime">2026-04-06T01:56:22Z</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>CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=CC=CC=C12</moldb-smiles> <moldb-formula>C17H22N2O10S2</moldb-formula> <moldb-inchi>InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+</moldb-inchi> <moldb-inchikey>PKKMITFKYRCCOL-QGOAFFKASA-N</moldb-inchikey> <moldb-average-mass type="decimal">478.494</moldb-average-mass> <moldb-mono-mass type="decimal">478.071586314</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>570937</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>CHEM031732</chemdb-id> <dsstox-id>DTXSID10966204</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00094482</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>180.26999999999998</moldb-polar-surface-area> <moldb-refractivity>108.89109999999998</moldb-refractivity> <moldb-polarizability>45.44860864209625</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>-3.5140521076486637</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.35294585737401885</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-1.04</moldb-alogps-logp> <moldb-alogps-logs>-2.32</moldb-alogps-logs> <moldb-alogps-solubility>2.31e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic oxygen compounds</superklass> <klass>Organooxygen compounds</klass> <subklass>Carbohydrates and carbohydrate conjugates</subklass> <paper-count type="integer">495</paper-count> <sync-id>CED0011140</sync-id> <structure-inchikey>PKKMITFKYRCCOL-QGOAFFKASA-N</structure-inchikey> 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