<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-20 16:17:47 UTC</creation_date>
  <update_date>2026-08-18 19:54:05 UTC</update_date>
  <accession/>
  <common_name>HC Blue No. 2</common_name>
  <class>SmallMolecule</class>
  <description>HC Blue No. 2 is an organic compound with the chemical formula $\text{C}_{12}\text{H}_{19}\text{N}_3\text{O}_5$ and an average molecular weight of 285.30 g/mol. HC Blue No. 2 belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. This compound is utilized as an industrial dye.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>2-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol</synonym>
    <synonym>HC Blue 2</synonym>
    <synonym>HC blue No 2</synonym>
  </synonyms>
  <chemical_formula>C12H19N3O5</chemical_formula>
  <average_molecular_weight>285.3</average_molecular_weight>
  <monisotopic_moleculate_weight>285.132470724</monisotopic_moleculate_weight>
  <iupac_name>2-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol</iupac_name>
  <traditional_iupac>HC blue NO. 2</traditional_iupac>
  <cas_registry_number>33229-34-4</cas_registry_number>
  <smiles>OCCNC1=C(C=C(C=C1)N(CCO)CCO)N(=O)=O</smiles>
  <inchi>InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2</inchi>
  <inchikey>MIWUTEVJIISHCP-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Nitrobenzenes</sub_class>
    <direct_parent>Nitrobenzenes</direct_parent>
    <alternate_parents>
      <alternative_parent>1,2-aminoalcohols</alternative_parent>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Dialkylarylamines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Nitroaromatic compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoazanium compounds</alternative_parent>
      <alternative_parent>Organic zwitterions</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenylalkylamines</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
      <alternative_parent>Secondary alkylarylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,2-aminoalcohol</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Alkanolamine</substituent>
      <substituent>Allyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>C-nitro compound</substituent>
      <substituent>Dialkylarylamine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Nitroaromatic compound</substituent>
      <substituent>Nitrobenzene</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitro compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxoazanium</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic zwitterion</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenylalkylamine</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Secondary aliphatic/aromatic amine</substituent>
      <substituent>Secondary amine</substituent>
      <substituent>Tertiary aliphatic/aromatic amine</substituent>
      <substituent>Tertiary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>C-nitro compound</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.24</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.13e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.074</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>14.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>1.04</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-({4-[bis(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>285.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>285.132470724</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OCCNC1=C(C=C(C=C1)N(CCO)CCO)N(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H19N3O5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MIWUTEVJIISHCP-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>121.78</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>76.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>29.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>4</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>
  </predicted_properties>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>36383</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>33439</chemspider_id>
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  <biocyc_id/>
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  <wikipidia/>
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</compound>
