This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Dibutylphthalate
- DrugBank Accession Number
- DB13716
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dibutylphthalate (DB13716)
- Weight
- Average: 278.3435
Monoisotopic: 278.151809192 - Chemical Formula
- C16H22O4
- Synonyms
- Dibutyl phthalate
- External IDs
- NSC-6370
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
- P03BX03 — Dibutylphthalate
- Drug Categories
- 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 / Carboxylic acid 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 / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- diester, phthalate ester (CHEBI:34687) / Insect repellents, Phthalates (C14214)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2286E5R2KE
- CAS number
- 84-74-2
- InChI Key
- DOIRQSBPFJWKBE-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
- IUPAC Name
- 1,2-dibutyl benzene-1,2-dicarboxylate
- SMILES
- CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033244
- KEGG Compound
- C14214
- ChemSpider
- 13837319
- BindingDB
- 50371946
- 1362873
- ChEBI
- 34687
- ChEMBL
- CHEMBL272485
- ZINC
- ZINC000001693431
- PDBe Ligand
- DB7
- Wikipedia
- Dibutyl_phthalate
- PDB Entries
- 4g5i
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 0.00596 mg/mL ALOGPS logP 4.53 ALOGPS logP 4.63 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) -6.7 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 10 Chemaxon Refractivity 77.86 m3·mol-1 Chemaxon Polarizability 32.15 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]- 173.9972603 predictedDarkChem Lite v0.1.0 [M-H]- 173.5142603 predictedDarkChem Lite v0.1.0 [M-H]- 175.1164603 predictedDarkChem Lite v0.1.0 [M-H]- 177.8484603 predictedDarkChem Lite v0.1.0 [M-H]- 170.55582 predictedDeepCCS 1.0 (2019) [M+H]+ 173.2816603 predictedDarkChem Lite v0.1.0 [M+H]+ 173.0742603 predictedDarkChem Lite v0.1.0 [M+H]+ 175.5214603 predictedDarkChem Lite v0.1.0 [M+H]+ 176.5751603 predictedDarkChem Lite v0.1.0 [M+H]+ 172.91382 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.1082603 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.6006603 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.4104603 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.6807603 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.00697 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:47 / Updated at June 12, 2020 16:53