This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Dimethylphthalate
- DrugBank Accession Number
- DB13336
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dimethylphthalate (DB13336)
- Weight
- Average: 194.184
Monoisotopic: 194.057908808 - Chemical Formula
- C10H10O4
- Synonyms
- Dimethyl phthalate
- External IDs
- NSC-15398
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- ATC Codes
- P03BX02 — Dimethylphthalate
- Drug Categories
- Acids, Carbocyclic
- Agrochemicals
- Antiparasitic Products, Insecticides and Repellents
- Compounds used in a research, industrial, or household setting
- Ectoparasiticides, Incl. Scabicides, Insecticides and Repellents
- Fixatives
- Insect Repellents
- Insecticides and Repellents
- Pesticides
- Plasticizers
- Protective Agents
- Toxic Actions
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acid esters
- Alternative Parents
- Benzoyl derivatives / Dicarboxylic acids and derivatives / Methyl esters / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Methyl ester / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 2-hydroxyisophthalic acid (CHEBI:4609) / Insect repellents (C11233)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 08X7F5UDJM
- CAS number
- 131-11-3
- InChI Key
- NIQCNGHVCWTJSM-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
- IUPAC Name
- 1,2-dimethyl benzene-1,2-dicarboxylate
- SMILES
- COC(=O)C1=CC=CC=C1C(=O)OC
References
- General References
- Not Available
- External Links
- KEGG Compound
- C11233
- ChemSpider
- 13837329
- BindingDB
- 50090983
- ChEBI
- 4609
- ChEMBL
- CHEMBL323348
- ZINC
- ZINC000000391885
- Wikipedia
- Dimethyl_phthalate
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.09 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.98 Chemaxon logS -2.2 ALOGPS pKa (Strongest Basic) -6.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 52.6 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 50.11 m3·mol-1 Chemaxon Polarizability 19.39 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.76 predictedDarkChem Lite v0.1.0 [M-H]- 148.2784376 predictedDarkChem Lite v0.1.0 [M-H]- 147.0816376 predictedDarkChem Lite v0.1.0 [M-H]- 135.36244 predictedDeepCCS 1.0 (2019) [M+H]+ 146.04 predictedDarkChem Lite v0.1.0 [M+H]+ 149.1009376 predictedDarkChem Lite v0.1.0 [M+H]+ 147.1465376 predictedDarkChem Lite v0.1.0 [M+H]+ 139.10336 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.81 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.3111376 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.1455376 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.65291 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:40 / Updated at June 12, 2020 16:53