NAV

Butonate

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

Identification

Generic Name
Butonate
DrugBank Accession Number
DB11379
Background

Not Available

Type
Small Molecule
Groups
Experimental, Vet approved
Structure
3D
Similar Structures
Weight
Average: 327.52
Monoisotopic: 325.9644436
Chemical Formula
C8H14Cl3O5P
Synonyms
  • Butonate
  • Butonato
  • Butonatum
External IDs
  • ENT 20852
  • ENT-20852
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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

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
Dialkyl alkylphosphonates / Phosphonic acid esters / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organophosphorus compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
show 1 more
Substituents
Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl alkylphosphonate / Fatty acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives
show 10 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
butyrate ester, fatty acid ester (CHEBI:82106)
Affected organisms
Not Available

Chemical Identifiers

UNII
39M9R3Q494
CAS number
126-22-7
InChI Key
BKAQXYNWONVOAX-UHFFFAOYSA-N
InChI
InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3
IUPAC Name
2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl butanoate
SMILES
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

References

General References
  1. Thiemann KG: [Residue behavior of butonate in chicken eggs]. Z Gesamte Hyg. 1979 Jul;25(7):519-21. [Article]
  2. Leika ZA: [Chromatographic determination of micro amounts of butonate]. Gig Sanit. 1983 Jan;(1):52-3. [Article]
  3. Ackermann H, Beitz H, Dedek W, Grahl K, Ruffle E, Georgi W, Reinhardt R: [Hygienic and toxicologic evaluation of butonate]. Z Gesamte Hyg. 1979 Jul;25(7):512-8. [Article]
  4. Dedek W: [Decomposition and residues of 32P-butonate in fruit]. Z Naturforsch B. 1968 Apr;23(4):504-6. [Article]
  5. Dedek W, Grahl R, Georgi W: [Metabolism of 32P-butonate and formation of vinylbutonate metabolite in warm-blooded animals]. Arch Exp Veterinarmed. 1981;35(2):199-210. [Article]
  6. Voss JL, Hibler CP: Critical tests of butonate as an ascaricide and boticide in horses. Am J Vet Res. 1971 Dec;32(12):2085-6. [Article]
  7. Voss JL, Hibler CP: Critical tests of an orally administered butonate as an anthelmintic in horses. Am J Vet Res. 1973 Sep;34(9):1209-10. [Article]
  8. Dedek W, Schwarz H: [Studies on the application of the low toxicity 32P- labeled phosphonic acid ester, Butonate, in cattle]. Arch Exp Veterinarmed. 1967;21(4):1023-30. [Article]
  9. Gabrio T, Meeser G, Kirst E, Cersovsky H: [Studies of the Pedix Pe 50 excretion dynamics in milk]. Arch Exp Veterinarmed. 1980;34(5):713-8. [Article]
  10. Braun R, Schoneich J, Weissflog L, Dedek W: Activity of organophosphorus insecticides in bacterial tests for mutagenicity and DNA repair--direct alkylation vs. metabolic activation and breakdown. I. Butonate, vinylbutonate, trichlorfon, dichlorvos, demethyl dichlorvos and demethyl vinylbutonate. Chem Biol Interact. 1982 Apr;39(3):339-50. [Article]
KEGG Drug
D03194
KEGG Compound
C18967
ChemSpider
29076
ChEBI
82106
ChEMBL
CHEMBL1570266

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 Solubility2.79 mg/mLALOGPS
logP2.17ALOGPS
logP2.62Chemaxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area61.83 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity65.97 m3·mol-1Chemaxon
Polarizability27.17 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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-29931cfa17dd6f747da2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0239000000-5708566d5276a8696744
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0069000000-5ebfd70e60736791f7ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0490000000-658eaa8a2f7cf7c0b221
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-6910000000-35f339b380efd18f1b5b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-0491000000-13d0b43127249ab8d1ff
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]-156.23973
predicted
DeepCCS 1.0 (2019)
[M+H]+158.59773
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.69087
predicted
DeepCCS 1.0 (2019)

Drug created at February 25, 2016 18:16 / Updated at February 21, 2021 18:53