<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4760</id>
  <title>T3D4705</title>
  <common-name>Nitrilotriacetic Acid</common-name>
  <description>A derivative of acetic acid, N(CH2COOH)3. It is a complexing (sequestering) agent that forms stable complexes with Zn2+.</description>
  <cas>139-13-9</cas>
  <pubchem-id>8758</pubchem-id>
  <chemical-formula>C6H9NO6</chemical-formula>
  <weight>191.14</weight>
  <appearance>White powder.</appearance>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <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 nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-09-11T02:05:46Z</created-at>
  <updated-at type="dateTime">2026-05-14T17:47:49Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C14695</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>44557</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB03040</drugbank-id>
  <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)CN(CC(O)=O)CC(O)=O</moldb-smiles>
  <moldb-formula>C6H9NO6</moldb-formula>
  <moldb-inchi>InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)</moldb-inchi>
  <moldb-inchikey>MGFYIUFZLHCRTH-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">191.1388</moldb-average-mass>
  <moldb-mono-mass type="decimal">191.042987025</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>-4.3</logp>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1234848</chembl-id>
  <chemspider-id>8428</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>CHEM003663</chemdb-id>
  <dsstox-id>DTXSID6020939</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00001715</susdat-id>
  <iupac>2-[bis(carboxymethyl)amino]acetic acid</iupac>
  <moldb-polar-surface-area>115.14000000000001</moldb-polar-surface-area>
  <moldb-refractivity>38.2419</moldb-refractivity>
  <moldb-polarizability>16.124303620770064</moldb-polarizability>
  <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count>
  <moldb-acceptor-count>7</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>1.7801441046489845</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>5.580483974493386</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-3</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-0.98</moldb-alogps-logp>
  <moldb-alogps-logs>-0.78</moldb-alogps-logs>
  <moldb-alogps-solubility>3.17e+01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Carboxylic acids and derivatives</klass>
  <subklass>Amino acids, peptides, and analogues</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0004760</sync-id>
</compound>
