<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2020-03-10 17:01:39 UTC</creation_date>
  <update_date>2020-04-22 18:56:14 UTC</update_date>
  <accession>BMDB0096128</accession>
  <secondary_accessions>
    <accession>BMDB96128</accession>
  </secondary_accessions>
  <name>2,4-Dichlorophenoxyacetic acid</name>
  <description/>
  <synonyms>
    <synonym>(2,4-Dichlorphenoxy)essigsaeure</synonym>
    <synonym>2,4-D acid</synonym>
    <synonym>2,4-Dichlorophenoxyacetate</synonym>
    <synonym>2,4-Dichlorphenoxyessigsaeure</synonym>
    <synonym>Acide 2,4-dichloro phenoxyacetique</synonym>
    <synonym>Hedonal</synonym>
    <synonym>Trinoxol</synonym>
    <synonym>2,4-D</synonym>
    <synonym>(2, 4-Dichlorophenoxy)acetic acid</synonym>
    <synonym>(2,4-Dichloor-fenoxy)-azijnzuur</synonym>
    <synonym>(2,4-Dichlor-phenoxy)-essigsaeure</synonym>
    <synonym>(2,4-Dichlorophenoxy)-acetic acid</synonym>
    <synonym>(2,4-Dichlorophenoxy)acetic acid</synonym>
    <synonym>(2,4-Dichlorophenoxy)acetic acid (acd/name 4.0)</synonym>
    <synonym>(2,4-Dichlorophenyloxy)acetic acid</synonym>
    <synonym>(2,4-Dichlorphenoxy)acetic acid</synonym>
    <synonym>(2,4-Dichlorphenoxy)essigsaure</synonym>
    <synonym>(Dichlorophenoxy)acetic acid</synonym>
    <synonym>2,4-D Mecoprop</synonym>
    <synonym>2,4-Dichlorophenoxyethanoic acid</synonym>
    <synonym>2,4-Dichlorphenoxyessigsaure</synonym>
    <synonym>2,4-Dwuchlorofenoksyoctowy kwas</synonym>
    <synonym>Acido(2,4-dicloro-fenossi)-acetico</synonym>
    <synonym>Acme amine 4</synonym>
    <synonym>Acme butyl ester 4</synonym>
    <synonym>Acme LV 4</synonym>
    <synonym>Agrotect</synonym>
    <synonym>Amidox</synonym>
    <synonym>Aminopielik 50Sl</synonym>
    <synonym>Amoxone</synonym>
    <synonym>Aqua-kleen</synonym>
    <synonym>Atlas D</synonym>
    <synonym>b-Selektonon</synonym>
    <synonym>Barrage HF</synonym>
    <synonym>Brush-rhap</synonym>
    <synonym>Chipco turf herbicide D</synonym>
    <synonym>Chipco turf herbicide quot dquot</synonym>
    <synonym>Chloroxone</synonym>
    <synonym>Crop rider</synonym>
    <synonym>Crotilin</synonym>
    <synonym>Dacamine</synonym>
    <synonym>Debroussaillant 600</synonym>
    <synonym>Decamine</synonym>
    <synonym>Ded-weed</synonym>
    <synonym>Ded-weed LV-69</synonym>
    <synonym>Desormone</synonym>
    <synonym>Dezormon</synonym>
    <synonym>Diclordon</synonym>
    <synonym>Dicopur</synonym>
    <synonym>Dicotox</synonym>
    <synonym>Dinoxol</synonym>
    <synonym>DMA-4</synonym>
    <synonym>Dormone</synonym>
    <synonym>Emulsamine BK</synonym>
    <synonym>Emulsamine e-3</synonym>
    <synonym>Envert 171</synonym>
    <synonym>Envert DT</synonym>
    <synonym>Esteron</synonym>
    <synonym>Esteron 44 weed killer</synonym>
    <synonym>Esteron 76 be</synonym>
    <synonym>Esteron 99</synonym>
    <synonym>Esteron 99 concentrate</synonym>
    <synonym>Esteron brush killer</synonym>
    <synonym>Esterone</synonym>
    <synonym>Esterone four</synonym>
    <synonym>Estone</synonym>
    <synonym>Farmco</synonym>
    <synonym>Fernesta</synonym>
    <synonym>Fernimine</synonym>
    <synonym>Fernoxone</synonym>
    <synonym>Ferxone</synonym>
    <synonym>Foredex 75</synonym>
    <synonym>Formula 40</synonym>
    <synonym>Hedonal (the herbicide)</synonym>
    <synonym>Hedonal, herbicide</synonym>
    <synonym>Herbidal</synonym>
    <synonym>Huragan</synonym>
    <synonym>Ipaner</synonym>
    <synonym>Krotiline</synonym>
    <synonym>Kwas 2,4-dwuchlorofenoksyoctowy</synonym>
    <synonym>Kwasu 2,4-dwuchlorofenoksyoctowego</synonym>
    <synonym>Kyselina 2,4-dichlorfenoxyoctova</synonym>
    <synonym>Lawn-keep</synonym>
    <synonym>Macrondray</synonym>
    <synonym>Miracle</synonym>
    <synonym>Monosan</synonym>
    <synonym>Mota maskros</synonym>
    <synonym>Moxone</synonym>
    <synonym>Netagrone</synonym>
    <synonym>Netagrone 600</synonym>
    <synonym>Pennamine</synonym>
    <synonym>Pennamine D</synonym>
    <synonym>Phenox</synonym>
    <synonym>Pielik</synonym>
    <synonym>Planotox</synonym>
    <synonym>Plantgard</synonym>
    <synonym>RCRA waste number u240</synonym>
    <synonym>Rhodia</synonym>
    <synonym>Salvo</synonym>
    <synonym>Spontox</synonym>
    <synonym>Spritz-hormin/2,4-D</synonym>
    <synonym>Spritz-hormit/2,4-D</synonym>
    <synonym>Super D weedone</synonym>
    <synonym>Superormone concentre</synonym>
    <synonym>Tiller S</synonym>
    <synonym>Transamine</synonym>
    <synonym>Tributon</synonym>
    <synonym>Uniso</synonym>
    <synonym>Vergemaster</synonym>
    <synonym>Verton</synonym>
    <synonym>Verton 2-D</synonym>
    <synonym>Verton 2D</synonym>
    <synonym>Verton D</synonym>
    <synonym>Vertron 2D</synonym>
    <synonym>Vidon 638</synonym>
    <synonym>Visko-rhap</synonym>
    <synonym>Visko-rhap low drift herbicides</synonym>
    <synonym>Visko-rhap low volatile 4l</synonym>
    <synonym>Weed tox</synonym>
    <synonym>Weed-ag-bar</synonym>
    <synonym>Weed-b-gon</synonym>
    <synonym>Weed-rhap</synonym>
    <synonym>Weedar</synonym>
    <synonym>Weedar-64</synonym>
    <synonym>Weedatul</synonym>
    <synonym>Weedez wonder bar</synonym>
    <synonym>Weedone</synonym>
    <synonym>Weedone LV4</synonym>
    <synonym>Weedtrol</synonym>
    <synonym>2,4-Dichlorophenoxyacetic acid, potassium salt</synonym>
    <synonym>2,4-Dichlorophenoxyacetic acid, ammonium salt</synonym>
    <synonym>2,4-Dichlorophenoxyacetic acid, lithium salt</synonym>
    <synonym>2,4-Dichlorophenoxyacetic acid, sodium salt</synonym>
    <synonym>2,4 Dichlorophenoxyacetic acid</synonym>
    <synonym>2,4-Dichlorophenoxyacetic acid</synonym>
  </synonyms>
  <chemical_formula>C8H6Cl2O3</chemical_formula>
  <average_molecular_weight>221.037</average_molecular_weight>
  <monisotopic_moleculate_weight>219.969399472</monisotopic_moleculate_weight>
  <iupac_name>2-(2,4-dichlorophenoxy)acetic acid</iupac_name>
  <traditional_iupac>rhodia</traditional_iupac>
  <cas_registry_number>94-75-7</cas_registry_number>
  <smiles>OC(=O)COC1=C(Cl)C=C(Cl)C=C1</smiles>
  <inchi>InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)</inchi>
  <inchikey>OVSKIKFHRZPJSS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Phenoxyacetic acid derivatives</sub_class>
    <direct_parent>Chlorophenoxyacetates</direct_parent>
    <alternative_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Dichlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Phenol ethers</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,3-dichlorobenzene</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Chlorophenoxyacetate</substituent>
      <substituent>Ether</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <external_descriptors>
      <external_descriptor>Phenoxy herbicides</external_descriptor>
      <external_descriptor>chlorophenoxyacetic acid</external_descriptor>
      <external_descriptor>dichlorobenzene</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state/>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.82</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.60</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>2.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-(2,4-dichlorophenoxy)acetic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>221.037</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>219.969399472</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC(=O)COC1=C(Cl)C=C(Cl)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H6Cl2O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OVSKIKFHRZPJSS-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>46.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>48.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>number_of_rings</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2715</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>3407</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>24137</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>47563</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>146556</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>403</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>49011</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>49012</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>49013</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>110670</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>110671</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>110672</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435704</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435705</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435706</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435707</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435708</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435709</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435710</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435711</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435712</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435713</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435714</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435715</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435716</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>435717</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>440595</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236441</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236489</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236903</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2236923</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB111663</foodb_id>
  <chemspider_id>1441</chemspider_id>
  <kegg_id>C03664</kegg_id>
  <pdbe_id>CFA</pdbe_id>
  <chebi_id>28854</chebi_id>
  <pubchem_compound_id>1486</pubchem_compound_id>
  <meta_cyc_id>CPD-9009</meta_cyc_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <knapsack_id/>
  <bigg_id/>
  <wikipedia_id>2,4-Dichlorophenoxyacetic_acid</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
