NAV

Acetyl chloride

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

Identification

Generic Name
Acetyl chloride
DrugBank Accession Number
DB14623
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 78.5
Monoisotopic: 77.9872424
Chemical Formula
C2H3ClO
Synonyms
  • Acetic acid chloride
  • Acetic chloride
  • Ethanoyl chloride
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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

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Acyl halides
Sub Class
Acyl chlorides
Direct Parent
Acyl chlorides
Alternative Parents
Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acyl chloride / Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organochloride / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
acyl chloride (CHEBI:37580)
Affected organisms
Not Available

Chemical Identifiers

UNII
QD15RNO45K
CAS number
75-36-5
InChI Key
WETWJCDKMRHUPV-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClO/c1-2(3)4/h1H3
IUPAC Name
acetyl chloride
SMILES
CC(Cl)=O

References

General References
Not Available
ChemSpider
6127
ChEBI
37580
ZINC
ZINC000006661287
Wikipedia
Acetyl_chloride

Clinical Trials

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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 Solubility91.1 mg/mLALOGPS
logP0.06ALOGPS
logP0.31Chemaxon
logS0.06ALOGPS
pKa (Strongest Acidic)19.33Chemaxon
pKa (Strongest Basic)-9.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity16.5 m3·mol-1Chemaxon
Polarizability6.45 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-002f-9000000000-ac4182b3798173ec76e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-ba72ef0ea60f86a6e9e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-70e8b0af7f0549d11102
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-947e5fee46a486f33c74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-75cb364e1310d848bada
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-20dd45f81667d0dada71
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]-91.4042402
predicted
DarkChem Lite v0.1.0
[M-H]-118.70126
predicted
DeepCCS 1.0 (2019)
[M+H]+92.4369402
predicted
DarkChem Lite v0.1.0
[M+H]+120.51671
predicted
DeepCCS 1.0 (2019)
[M+Na]+91.9726402
predicted
DarkChem Lite v0.1.0
[M+Na]+128.23634
predicted
DeepCCS 1.0 (2019)

Drug created at August 30, 2018 21:21 / Updated at June 12, 2020 16:53