NAV

Dibutylsuccinate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Dibutylsuccinate
DrugBank Accession Number
DB13332
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 230.304
Monoisotopic: 230.151809188
Chemical Formula
C12H22O4
Synonyms
  • Dibutyl succinate
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Pharmacology

Indication

Not Available

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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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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
P03BX04 — Dibutylsuccinate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Fatty acid esters
Alternative Parents
Dicarboxylic acids and derivatives / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dicarboxylic acid (CHEBI:82263) / Insect repellents (C19143)
Affected organisms
Not Available

Chemical Identifiers

UNII
Q050512U41
CAS number
141-03-7
InChI Key
YUXIBTJKHLUKBD-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
IUPAC Name
1,4-dibutyl butanedioate
SMILES
CCCCOC(=O)CCC(=O)OCCCC

References

General References
Not Available
KEGG Compound
C19143
ChemSpider
13865454
ChEBI
82263
ChEMBL
CHEMBL1788388
ZINC
ZINC000001576862

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 Solubility0.339 mg/mLALOGPS
logP3.08ALOGPS
logP2.54Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.6 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity60.82 m3·mol-1Chemaxon
Polarizability26.66 Å3Chemaxon
Number of Rings0Chemaxon
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
GC-MS Spectrum - EI-BGC-MSsplash10-0pb9-5900000000-72e4cdb6cfc871b9b49a
GC-MS Spectrum - EI-BGC-MSsplash10-0udi-3900000000-d36f8861e8991054528c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-6930000000-aac4d9ac69cf76b5d38b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0629-9640000000-0e8b122cd3885765313c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-8910000000-033efe5c8aee6cb5b5eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pvi-8900000000-d27fcc36f8ea08598d83
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9200000000-c27796194d629b5861fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-5d9413590624aa897248
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.9179888
predicted
DarkChem Lite v0.1.0
[M-H]-169.1700888
predicted
DarkChem Lite v0.1.0
[M-H]-151.08131
predicted
DeepCCS 1.0 (2019)
[M+H]+168.5167888
predicted
DarkChem Lite v0.1.0
[M+H]+167.3984888
predicted
DarkChem Lite v0.1.0
[M+H]+153.4393
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.7328888
predicted
DarkChem Lite v0.1.0
[M+Na]+161.61311
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at June 12, 2020 16:53