NAV

Clofenotane

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

Identification

Generic Name
Clofenotane
DrugBank Accession Number
DB13424
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 354.486
Monoisotopic: 351.914688823
Chemical Formula
C14H9Cl5
Synonyms
  • Clofenotane
  • DDT
  • Dichlorodiphenyltrichloroethane
External IDs
  • ENT-1506
  • NSC-8939
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
P03AB51 — Clofenotane, combinationsP03AB01 — Clofenotane
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Chlorobenzenes / Aryl chlorides / Organochlorides / Hydrocarbon derivatives / Alkyl chlorides
Substituents
Alkyl chloride / Alkyl halide / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Diphenylmethane / Halobenzene / Hydrocarbon derivative / Organochloride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organochlorine insecticide, monochlorobenzenes, chlorophenylethane, benzenoid aromatic compound (CHEBI:16130) / Organochlorine pesticides, Organochlorine insecticides (C04623) / an insecticide (CPD-43)
Affected organisms
Not Available

Chemical Identifiers

UNII
CIW5S16655
CAS number
50-29-3
InChI Key
YVGGHNCTFXOJCH-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
IUPAC Name
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
SMILES
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

References

General References
Not Available
Human Metabolome Database
HMDB0032127
KEGG Compound
C04623
ChemSpider
2928
BindingDB
50410508
ChEBI
16130
ChEMBL
CHEMBL416898
ZINC
ZINC000001530011
PDBe Ligand
6WT
Wikipedia
DDT
PDB Entries
5kra

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility3.52e-06 mg/mLALOGPS
logP6.29ALOGPS
logP6.46Chemaxon
logS-8ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity85.32 m3·mol-1Chemaxon
Polarizability32.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
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-MSsplash10-000i-2391000000-465776e134f2d14e4200
GC-MS Spectrum - EI-BGC-MSsplash10-000i-3390000000-676266969a9e4afcfeb3
GC-MS Spectrum - EI-BGC-MSsplash10-000i-4590000000-8e90af62825794d4ed32
GC-MS Spectrum - EI-BGC-MSsplash10-000i-0390000000-a23b93b08974f28c17ea
GC-MS Spectrum - GC-EI-QGC-MSsplash10-000i-2690000000-56d8c5298b5593a66540
Mass Spectrum (Electron Ionization)MSsplash10-000i-2590000000-25fc1b81a71c7822ba39
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-eddf1de00e4d82d7567c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-eceb1d9753bb6005cd03
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-0c230c62c426d50ee577
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-6238613aa06cd13fed08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-fd6b0ac51c9757a169ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0091000000-5c383cf03c5dc256e496
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-152.5984622
predicted
DarkChem Lite v0.1.0
[M-H]-152.6594622
predicted
DarkChem Lite v0.1.0
[M-H]-168.66383
predicted
DeepCCS 1.0 (2019)
[M+H]+171.02184
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.11499
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at March 16, 2023 13:01