<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:01 UTC</creation_date>
  <update_date>2020-09-17 15:34:38 UTC</update_date>
  <accession>FDB008298</accession>
  <name>Acetamide</name>
  <description>Acetamide, also known as ethanamid or acetic acid amide, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH. Acetamide is soluble in water and low molecular mass alcohols. It forms deliquescent hexagonal crystals that are odorless when pure (DOI: 10.1002/14356007.a01_045.pub3), but it frequently has a mousy odor. Pure acetamide has a bitter taste. Acetamide is used as a solvent and as a plasticizer (DOI:10.1002/14356007.a01_045.pub3). Acetamide has been classified by the International Agency for Research on Cancer (IARC) as a Group 2B possible human carcinogen (PMID: 10507919). However, further studies need to be conducted to better understand the potential in vivo genotoxicity of acetamide (PMID: 31470077). It has also been investigated as a residue from some pesticides and as an impurity in the manufacture of pharmaceuticals (DOI: 10.1021/op200205b). Acetamide has been identified in milk, eggs, and meat (PMID: 29186951).</description>
  <synonyms>
    <synonym>Acetamid</synonym>
    <synonym>Acetate amide</synonym>
    <synonym>Acetic acid amide</synonym>
    <synonym>Acetimidic acid</synonym>
    <synonym>Acetimidic acid (van)</synonym>
    <synonym>ACM</synonym>
    <synonym>Amid kyseliny octove</synonym>
    <synonym>Azetamid</synonym>
    <synonym>CH3CONH2</synonym>
    <synonym>Essigsaeureamid</synonym>
    <synonym>Ethanamid</synonym>
    <synonym>Ethanamide</synonym>
    <synonym>Methanecarboxamide</synonym>
  </synonyms>
  <chemical_formula>C2H5NO</chemical_formula>
  <average_molecular_weight>59.0672</average_molecular_weight>
  <monisotopic_moleculate_weight>59.037113787</monisotopic_moleculate_weight>
  <iupac_name>acetamide</iupac_name>
  <traditional_iupac>acetamide</traditional_iupac>
  <cas_registry_number>60-35-5</cas_registry_number>
  <smiles>CC(N)=O</smiles>
  <inchi>InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)</inchi>
  <inchikey>DLFVBJFMPXGRIB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).</description>
    <direct_parent>Carboximidic acids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboximidic acids and derivatives</class>
    <sub_class>Carboximidic acids</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carboximidic acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>a small molecule</external_descriptor>
      <external_descriptor>carboximidic acid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.80</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.69e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 82-83°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>16.75</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-1.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>acetamide</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>59.0672</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>59.037113787</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(N)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C2H5NO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>DLFVBJFMPXGRIB-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>43.09</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>14.47</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.76</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
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  <hmdb_id>HMDB31645</hmdb_id>
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  <chemspider_id/>
  <kegg_id/>
  <chebi_id>27856</chebi_id>
  <biocyc_id/>
  <het_id>ACM</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce3062b7f0&gt;</reference>
    <reference>#&lt;Reference:0x000055ce3062b638&gt;</reference>
    <reference>#&lt;Reference:0x000055ce3062b480&gt;</reference>
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    <food>
      <name>Red beetroot</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Beta vulgaris var. rubra</name_scientific>
      <ncbi_taxonomy_id/>
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  <flavors>
    <flavor>
      <name>mousy</name>
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  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
