5529 <common-name>C.I. Acid Green 3</common-name> <description>C.I. Acid Green 3 belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C37H35N2NaO6S2 and is categorized under the superclass of benzenoids. With an average molecular weight of 690.80 g/mol, C.I. Acid Green 3 is a heavy molecule.</description> <cas>4680-78-8</cas> <pubchem-id nil="true"/> <chemical-formula>C37H35N2NaO6S2</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">2016-05-19T01:44:39Z</created-at> <updated-at type="dateTime">2026-04-03T07:13:07Z</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+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O</moldb-smiles> <moldb-formula>C37H35N2NaO6S2</moldb-formula> <moldb-inchi>InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1</moldb-inchi> <moldb-inchikey>XKTMIJODWOEBKO-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">690.803</moldb-average-mass> <moldb-mono-mass type="decimal">690.183422917</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>19579</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>CHEM004424</chemdb-id> <dsstox-id>DTXSID3020671</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00019991</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>120.64999999999998</moldb-polar-surface-area> <moldb-refractivity>209.29929999999996</moldb-refractivity> <moldb-polarizability>71.26498167549065</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>-2.213016346495614</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.523005864061588</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>2.91</moldb-alogps-logp> <moldb-alogps-logs>-8.11</moldb-alogps-logs> <moldb-alogps-solubility>5.73e-06 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenylmethylamines</subklass> <paper-count type="integer">21</paper-count> <sync-id>CED0029610</sync-id> <structure-inchikey>XKTMIJODWOEBKO-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>420000000000000000800000002000800000000000080000000080001000000000008002000001000000020000000004000000000000000000000000000010000000001000000100000000000000000020000000000000001000001002005000000000010000100000000000104000010000000800000080000000000000000001000040210400808000000000000000010000000100040000000000000000000000040000000000000000084100000000000008000000080000004000000000000000000000000000000000000000000001004002000000000220000100000000000000000000000040000000000000000000001400004000000000000080</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ����������������0���3���€�� �������`�������`�������(�������`������@(������@h�������@(������@h�������@h�������@h�������� ����� "���ÿ���(�������(������@(������@h�������@h�������@(������@h�������@h��������(������@(������@h�������@h�������@h�������@h�������@h��������(�������h��������h��������(�������h��������h������� *��������`�������`�������`������@(������@h�������@h�������@h�������@(������@h�������� ����� "���ÿ���(�������(��������������������h���h���h�� h� h�������� �������� ��h���h���h���h���h��� �� ��h���h���h���h���h���(��� ��(��� � !(��"(�"#�#$�"%�%&�&'h�'(h�()h�)*h�*+h�*,�,-�,.��,/�� �h���h���h�!� +&h�B�������� ������������������� !��'()*+&����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:01:58Z</structure-indexed-at> </compound>