78846 <common-name>Benzonitrile, 2-[[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]azo]-3-bromo-5-nitro-</common-name> <description>Benzonitrile, 2-[[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]azo]-3-bromo-5-nitro- belongs to the azobenzenes, a class of organoheterocyclic compounds within the organic compounds. With an average molecular weight of 502.37 g/mol, Benzonitrile, 2-[[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]azo]-3-bromo-5-nitro- is a heavy molecule. Its chemical formula is C22H24Br1N5O4.</description> <cas>72828-63-8</cas> <pubchem-id>166303</pubchem-id> <chemical-formula>C22H24Br1N5O4</chemical-formula> <weight>502.4</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">2026-04-04T13:07:45Z</created-at> <updated-at type="dateTime">2026-08-30T12:09:49Z</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>CCCCN(CCOC(C)=O)C1=CC(C)=C(C=C1)N=NC1=C(C=C(C=C1Br)[N+]([O-])=O)C#N</moldb-smiles> <moldb-formula>C22H24Br1N5O4</moldb-formula> <moldb-inchi>InChI=1S/C22H24BrN5O4/c1-4-5-8-27(9-10-32-16(3)29)18-6-7-21(15(2)11-18)25-26-22-17(14-24)12-19(28(30)31)13-20(22)23/h6-7,11-13H,4-5,8-10H2,1-3H3</moldb-inchi> <moldb-inchikey>MEJVRNGBUURVPB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">502.369</moldb-average-mass> <moldb-mono-mass type="decimal">501.101167</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>145594</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>CHEM074739</chemdb-id> <dsstox-id>DTXSID4072607</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00037408</susdat-id> <iupac>2-[{4-[(2-Bromo-6-cyano-4-nitrophenyl)diazenyl]-3-methylphenyl}(butyl)amino]ethyl acetate</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>Azobenzenes</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0191507</sync-id> <structure-inchikey>MEJVRNGBUURVPB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>420000000000000008000000000020000100000000000000000000000000000020000020000800000000800400000000000000000400000000000000000000000000000000000000100200020000000200000200001000010048000004000000002200100000046020000001040000000000010000000800000000000004000100000400000000080000000008000000000000010000000000000000000200000000000000000000000080889000000000000000000000000012000000000000000000000000000000001000000004c0001000000002000000200000000000000400000000000020040200000010400800101001000400000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ���������������� ���!���€���`�������`�������`�������`�������(�������`�������`�������(�������(�������`�������(������@(������@h�������@(�������`������@(������@h�������@h��������(�������(������@(������@(������@h�������@(������@h�������@(�����#� ����� *������� *���ÿ����(�������(�������(����������������������������� � �� (��� ��h�� h� �� �h���h���h��� ��(��� ��h���h���h���h���h������ �� ��(��� ��(���h���h�B��������� ������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:26:13Z</structure-indexed-at> </compound>