15195 <common-name>Hydrocarbons, C3-4</common-name> <description>Hydrocarbons, C3-4 belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the formula C16H22NNaO6 and an average molecular weight of 347.34 g/mol.</description> <cas>68476-40-4</cas> <pubchem-id nil="true"/> <chemical-formula>C16H22NNaO6</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">2016-05-19T04:23:36Z</created-at> <updated-at type="dateTime">2026-04-06T07:48:25Z</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>[Na+].COC1=CC(=CC(OC)=C1OC)C(O)=NCCCCCC([O-])=O</moldb-smiles> <moldb-formula>C16H22NNaO6</moldb-formula> <moldb-inchi>InChI=1S/C16H23NO6.Na/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19;/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19);/q;+1/p-1</moldb-inchi> <moldb-inchikey>SNOOUWRIMMFWNE-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">347.343</moldb-average-mass> <moldb-mono-mass type="decimal">347.13448171</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>CHEM014090</chemdb-id> <dsstox-id>DTXSID0028531</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00083515</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>100.41000000000001</moldb-polar-surface-area> <moldb-refractivity>95.52250000000001</moldb-refractivity> <moldb-polarizability>34.81977269816903</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.8789834368773177</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.789496402611438</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.36</moldb-alogps-logp> <moldb-alogps-logs>-3.68</moldb-alogps-logs> <moldb-alogps-solubility>7.29e-02 g/l</moldb-alogps-solubility> <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>CED0114374</sync-id> <structure-inchikey>SNOOUWRIMMFWNE-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>800000000000000080000000000000000000000000400004002000000000000400000000000004000000000800000000000000000000000000000000000000000000000000000020000000000100001004010000000000004000010000000040000000100000000020000000020000000000000000000000000040000000000000000000010000000000000000040020000000001000000000000000000000000000084000000000000000000000000000000000000080000008000000010000000000000000000000000000000001008000000000000800000000020000000040000800010400000000000020000000080000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€�� �������`�������(������@(������@h�������@(������@h�������@(�������(�������`������@(�������(�������`�������(�������h��������(�������`�������`�������`�������`�������`�������(������ *���ÿ����(����������� ��h���h���h���h��� � �� h� � ���� � �(��������������������� ��(� �h�B������ ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:05:34Z</structure-indexed-at> </compound>