NAV

Ronnel

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

Identification

Generic Name
Ronnel
DrugBank Accession Number
DB11456
Background

Not Available

Type
Small Molecule
Groups
Experimental, Vet approved
Structure
3D
Similar Structures
Weight
Average: 321.53
Monoisotopic: 319.8997354
Chemical Formula
C8H8Cl3O3PS
Synonyms
  • Fenchlorphos
  • Fenclofos
  • Fenclofosum
  • Ronnel
External IDs
  • ENT 23,284
  • ENT-23284
  • NSC-8926
  • OMS-123
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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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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 phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic thiophosphoric acids and derivatives
Sub Class
Thiophosphoric acid esters
Direct Parent
Phenyl thiophosphates
Alternative Parents
Thiophosphate triesters / Phenoxy compounds / Chlorobenzenes / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organochloride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organic thiophosphate (CHEBI:82125) / Organophosphorus insecticides (C18986)
Affected organisms
Not Available

Chemical Identifiers

UNII
89RAG7SB3B
CAS number
299-84-3
InChI Key
JHJOOSLFWRRSGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
IUPAC Name
O,O-dimethyl O-2,4,5-trichlorophenyl phosphorothioate
SMILES
COP(=S)(OC)OC1=CC(Cl)=C(Cl)C=C1Cl

References

General References
  1. Balthrop JE: Ronnel in creeping eruption. J Fla Med Assoc. 1966 Sep;53(9):820-1. [Article]
  2. Crookshank HR, Smalley HE: Ronnel residues in adult sheep. J Agric Food Chem. 1970 Mar-Apr;18(2):326. [Article]
  3. DORNEY RS, TODD AC: Ronnel (trolene) as an anthelmintic in lambs. J Am Vet Med Assoc. 1959 Sep 15;135:336-8. [Article]
  4. Smith CT, Shaw FR, Anderson DL, Callahan RA, Ziener WH: Ronnel residues in eggs of poultry. J Econ Entomol. 1965 Dec;58(6):1160-1. [Article]
  5. Febles Vizcarrondo F, Ramos Morales F: Evaluation of Ronnel in schistosomiasis mansoni. Bol Asoc Med P R. 1966 Oct;58(10):500-4. [Article]
  6. Worden AN, Noel PR, Mawdesley-Thomas LE: Effect of ronnel after chronic feeding to dogs. Toxicol Appl Pharmacol. 1972 Sep;23(1):1-9. [Article]
  7. Wright FC: Method to determin ronnel and its oxygen analog in eggs. J Agric Food Chem. 1975 Jul-Aug;23(4):820-1. [Article]
  8. Baughman RG, Jacobson RA: Crystal and molecular structure of organophosphorus insecticides. I. ronnel. J Agric Food Chem. 1975 Jul-Aug;23(4):811-5. [Article]
  9. Gehrt AJ: Methods for determining ronnel in feeds and mineral mixtures. J Assoc Off Anal Chem. 1972 Jul;55(4):710-3. [Article]
  10. Rumsey TS, Tao H, Bitman J: Effects of ronnel on growth, endocrine function and blood measurements in steers and rats. J Anim Sci. 1981 Jul;53(1):217-25. [Article]
KEGG Drug
D05753
KEGG Compound
C18986
ChemSpider
8939
ChEBI
82125
ChEMBL
CHEMBL1871418
ZINC
ZINC000000002040

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 Solubility0.000927 mg/mLALOGPS
logP4.88ALOGPS
logP4.47Chemaxon
logS-5.5ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area27.69 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity70.28 m3·mol-1Chemaxon
Polarizability26.74 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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/MSsplash10-00di-0309000000-a704d398a6c25fa84bad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-e4a4ff0f9f741f46085f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-c2659069b757b5b9c9c0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0920000000-e5220781b5095f5a30c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0911000000-99802be2e51392efcb5e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-baf0fd0194f6b315a30e
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]-150.467055
predicted
DarkChem Lite v0.1.0
[M-H]-157.00471
predicted
DeepCCS 1.0 (2019)
[M+H]+159.36272
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.45595
predicted
DeepCCS 1.0 (2019)

Drug created at February 25, 2016 18:54 / Updated at February 21, 2021 18:53