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
Weight
Average: 278.3435
Monoisotopic: 278.151809192
Chemical Formula
C16H22O4
Synonyms
  • Dibutyl phthalate
External IDs
  • NSC-6370

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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
Human Metabolome Database
HMDB0033244
KEGG Compound
C14214
ChemSpider
13837319
BindingDB
50371946
RxNav
1362873
ChEBI
34687
ChEMBL
CHEMBL272485
ZINC
ZINC000001693431
PDBe Ligand
DB7
Wikipedia
Dibutyl_phthalate
PDB Entries
4g5i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00596 mg/mLALOGPS
logP4.53ALOGPS
logP4.63ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity77.86 m3·mol-1ChemAxon
Polarizability32.15 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - CI-BGC-MSsplash10-0a6s-0490000000-bb10c8ff49d65e9fbcfd
GC-MS Spectrum - EI-BGC-MSsplash10-0002-1910000000-964b3411de1f914de4da
GC-MS Spectrum - EI-BGC-MSsplash10-0002-0910000000-97464fdc3b8040ec3d36
GC-MS Spectrum - CI-BGC-MSsplash10-052b-0960000000-7a12a722da333ebed5e0
GC-MS Spectrum - EI-BGC-MSsplash10-0002-5900000000-bb309d93583ab774d1f9
Mass Spectrum (Electron Ionization)MSsplash10-0002-3900000000-ecab0016129a96c4ece7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-0590000000-d7fd13586fba8d9bcbb8
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-003r-0900000000-26a0280d411587ad0406
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-003r-0900000000-01dec35be5d4cb24d183
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-00b9-1900000000-0a9f876d83f5cdff62be
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-6900000000-88c2bba04cf08d8a94e7
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-9300000000-6e11d76c309a036870da
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-9000000000-24ad78f1c73dbed6290d
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-9000000000-2d5177b1586a4461b278
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-9000000000-4516fb7c10721dc8cedb
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-0910000000-7702573da14ce44e4e73
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-0900000000-78eaf490a7fb4d87b419
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-0900000000-5c75cf8111466a2bd813
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-0900000000-a0747aefa385c43d47b1
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-006t-1900000000-29635db4a2da5e62db7f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00xs-5900000000-02c97dee9727d0badc2e
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-9200000000-2b0820b30884f0f997a5
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-9000000000-5d4f80a8a661596a7cc8
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-014i-9000000000-f45a033b5a30528756de
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-19ad0b11756e1ca9188a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-c218819436377fba26c9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0930000000-3ffd578a63631650756a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0920000000-f84bcb5ebbad7fcd0a80
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-0900000000-0b26194ced4d64df6a2f
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Drug created at June 23, 2017 20:47 / Updated at June 12, 2020 16:53