NAV

Deltamethrin

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

Identification

Generic Name
Deltamethrin
DrugBank Accession Number
DB13600
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 505.199
Monoisotopic: 502.973168773
Chemical Formula
C22H19Br2NO3
Synonyms
  • Decamethrin
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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

Hover over products below to view reaction partners

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
P03BA03 — Decamethrin
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Pyrethroids
Alternative Parents
Diphenylethers / Diarylethers / Benzyloxycarbonyls / Phenoxy compounds / Phenol ethers / Cyclopropanecarboxylic acids and derivatives / Carboxylic acid esters / Ketene acetals / Bromoalkenes / Vinyl bromides
show 7 more
Substituents
Aromatic homomonocyclic compound / Benzenoid / Benzyloxycarbonyl / Bromoalkene / Carbonitrile / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclopropanecarboxylic acid or derivatives / Diaryl ether
show 21 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organobromine compound, aromatic ether, carboxylic ester, nitrile (CHEBI:4388) / Pyrethroid insecticides (C10985)
Affected organisms
Not Available

Chemical Identifiers

UNII
2JTS8R821G
CAS number
52918-63-5
InChI Key
OWZREIFADZCYQD-NSHGMRRFSA-N
InChI
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
IUPAC Name
(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILES
[H][C@@](OC(=O)[C@]1([H])[C@]([H])(C=C(Br)Br)C1(C)C)(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0041866
KEGG Compound
C10985
ChemSpider
37079
RxNav
22374
ChEBI
4388
ChEMBL
CHEMBL1593566
ZINC
ZINC000001532094
Wikipedia
Deltamethrin

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 Solubility0.00125 mg/mLALOGPS
logP6.13ALOGPS
logP5.74Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)10.65Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area59.32 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity124.29 m3·mol-1Chemaxon
Polarizability42.76 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0zfr-3290000000-fc2670ebdafd72059d49
Mass Spectrum (Electron Ionization)MSsplash10-0ff3-7940000000-0aa3b4a622f8410e5b43
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4070390000-471d609d9f3c258ff5f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090030000-e498c6e4ca8a3f4a0e7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-5190120000-8b9cc87bbbc2d42ec6b6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053s-1790310000-df1247e3f4c34cef5b14
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052e-5390600000-4deebddc623029cf706e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0api-4980220000-2bbb7cfffafd3c603edd
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.3651192
predicted
DarkChem Lite v0.1.0
[M-H]-202.7554192
predicted
DarkChem Lite v0.1.0
[M-H]-188.06602
predicted
DeepCCS 1.0 (2019)
[M+H]+196.2725192
predicted
DarkChem Lite v0.1.0
[M+H]+202.3803192
predicted
DarkChem Lite v0.1.0
[M+H]+190.46019
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.4146192
predicted
DarkChem Lite v0.1.0
[M+Na]+202.6574192
predicted
DarkChem Lite v0.1.0
[M+Na]+196.37346
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at June 12, 2020 16:53