<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3941</id>
  <title>T3D3886</title>
  <common-name>Monomethyl phthalate</common-name>
  <description>Monomethyl phthalate is a metabolite, or breakdown product, of dimethyl phthalate, used in insect repellant, plastic, and as a rocket propellant.</description>
  <cas>4376-18-5</cas>
  <pubchem-id>20392</pubchem-id>
  <chemical-formula>C9H8O4</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>82 - 84°C</melting-point>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Monomethyl phthalate is a metabolite, or breakdown product, of dimethyl phthalate, used in insect repellant, plastic, and as a rocket propellant.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2013-04-25T07:56:53Z</created-at>
  <updated-at type="dateTime">2026-04-03T01:22:42Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/D3</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>491486</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>COC(=O)C1=CC=CC=C1C(O)=O</moldb-smiles>
  <moldb-formula>C9H8O4</moldb-formula>
  <moldb-inchi>InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)</moldb-inchi>
  <moldb-inchikey>FNJSWIPFHMKRAT-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">180.1574</moldb-average-mass>
  <moldb-mono-mass type="decimal">180.042258744</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>1.13</logp>
  <hmdb-id>HMDB02130</hmdb-id>
  <chembl-id>CHEMBL243609</chembl-id>
  <chemspider-id>19207</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>Medonos, Vladimir; Pasek, Josef; Ruzicka, Vlastimil.  Preparation of methyl phthalate by addition of dimethyl ether to phthalic anhydride.    Chemicky Prumysl  (1957),  7  281-5.</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002847</chemdb-id>
  <dsstox-id>DTXSID9040001</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00015621</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>63.6</moldb-polar-surface-area>
  <moldb-refractivity>45.3395</moldb-refractivity>
  <moldb-polarizability>16.882505977509652</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic>3.085639510044415</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-6.948874622505856</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>1.50</moldb-alogps-logp>
  <moldb-alogps-logs>-2.01</moldb-alogps-logs>
  <moldb-alogps-solubility>1.76e+00 g/l</moldb-alogps-solubility>
</compound>
