<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">1071</id>
  <title>T3D1067</title>
  <common-name>3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid</common-name>
  <description>3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid (C8H7N3O4) is an exogenous organic compound with an average molecular weight of 209.16 g/mol. It exists as a solid at room temperature. 3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds.

This compound targets five proteins: Acetylcholine receptor subunit beta (CHRNB1), Neuronal acetylcholine receptor subunit alpha-3 (CHRNA3), Neuronal acetylcholine receptor subunit alpha-4 (CHRNA4), Neuronal acetylcholine receptor subunit beta-2 (CHRNB2), and one other protein. It acts as a neurotransmitter mimic, producing both excitatory and depressant effects, and eventually blocks postsynaptic nicotinic receptors.</description>
  <cas>91978-88-0</cas>
  <pubchem-id>9603061</pubchem-id>
  <chemical-formula>C8H7N3O4</chemical-formula>
  <weight>209.043660</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity> Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Nitromethylenes are used as pesticides. (T10)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Nitromethylenes are neurotoxic. (T10)</health-effects>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-06-18T21:54:32Z</created-at>
  <updated-at type="dateTime">2026-09-01T13:50:28Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid</stitch-id>
  <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>OC(=O)C1=CC=CC(N\N=C\[N+]([O-])=O)=C1</moldb-smiles>
  <moldb-formula>C8H7N3O4</moldb-formula>
  <moldb-inchi>InChI=1S/C8H7N3O4/c12-8(13)6-2-1-3-7(4-6)10-9-5-11(14)15/h1-5,10H,(H,12,13)/b9-5+</moldb-inchi>
  <moldb-inchikey>RASCTTJMDLLADA-WEVVVXLNSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">209.1589</moldb-average-mass>
  <moldb-mono-mass type="decimal">209.043655727</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>2.2</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>7877182</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM000924</chemdb-id>
  <dsstox-id>DTXSID40897118</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00075445</susdat-id>
  <iupac>3-[(2E)-2-(nitromethylidene)hydrazinyl]benzoic acid</iupac>
  <moldb-polar-surface-area>107.50999999999999</moldb-polar-surface-area>
  <moldb-refractivity>51.7602</moldb-refractivity>
  <moldb-polarizability>18.693195613926413</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>6</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.715853673456801</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.807901834809782</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>1.09</moldb-alogps-logp>
  <moldb-alogps-logs>-3.04</moldb-alogps-logs>
  <moldb-alogps-solubility>1.91e-01 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>CED0093429</sync-id>
  <structure-inchikey>RASCTTJMDLLADA-WEVVVXLNSA-N</structure-inchikey>
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  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
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  <structure-indexed-at type="dateTime">2026-09-19T03:59:59Z</structure-indexed-at>
</compound>
