<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4280</id>
  <title>T3D4226</title>
  <common-name>Nitromethane</common-name>
  <description>Nitromethane is the simplest organic nitro compound. It is a slightly viscous, highly polar liquid commonly used as a solvent in a variety of industrial applications such as in extractions, as a reaction medium, and as a cleaning solvent. As an intermediate in organic synthesis, it is used widely in the manufacture of pharmaceuticals, pesticides, explosives, fibers, and coatings. It is also used as a racing fuel in Top Fuel drag racing, and as an important component in the fuel for miniature internal combustion engines that are used in radio-controlled models. Pure nitromethane is low in toxicity by ingestion or absorption through the skin. With insufficient ventilation, vapor concentrations are attainable which could cause respiratory tract irritation and central nervous system effects such as headache, dizziness and drowsiness, unconsciousness, or even death, similar to effects of other organic solvents or chemicals. </description>
  <cas>75-52-5</cas>
  <pubchem-id>6375</pubchem-id>
  <chemical-formula>CH3NO2</chemical-formula>
  <weight>61.04</weight>
  <appearance nil="true"/>
  <melting-point>-29°C (244.15°K)</melting-point>
  <boiling-point>100-103°C (373-376°K)</boiling-point>
  <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 nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source>This is a man-made compound that is used as a pesticide.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:54:38Z</created-at>
  <updated-at type="dateTime">2026-04-17T19:01:35Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Nitromethane</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19275</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>CHEBI:77701</chebi-id>
  <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>CN(=O)=O</moldb-smiles>
  <moldb-formula>CH3NO2</moldb-formula>
  <moldb-inchi>InChI=1S/CH3NO2/c1-2(3)4/h1H3</moldb-inchi>
  <moldb-inchikey>LYGJENNIWJXYER-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">61.04</moldb-average-mass>
  <moldb-mono-mass type="decimal">61.016378345</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL276924</chembl-id>
  <chemspider-id>6135</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>CHEM003186</chemdb-id>
  <dsstox-id>DTXSID2020977</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00001985</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>45.82</moldb-polar-surface-area>
  <moldb-refractivity>12.5876</moldb-refractivity>
  <moldb-polarizability>4.662125890576118</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic>8.304119066367397</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-0.17</moldb-alogps-logp>
  <moldb-alogps-logs>-0.47</moldb-alogps-logs>
  <moldb-alogps-solubility>2.05e+01 g/l</moldb-alogps-solubility>
</compound>
