NAV

Oleoyl chloride

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

Identification

Generic Name
Oleoyl chloride
DrugBank Accession Number
DB14666
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 300.91
Monoisotopic: 300.2219934
Chemical Formula
C18H33ClO
Synonyms
  • Oleic acid chloride
  • Oleic chloride
  • Oleyl chloride
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
Not Available
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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U83VP176UX
CAS number
112-77-6
InChI Key
MLQBTMWHIOYKKC-KTKRTIGZSA-N
InChI
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-
IUPAC Name
(9Z)-octadec-9-enoyl chloride
SMILES
CCCCCCCC\C=C/CCCCCCCC(Cl)=O

References

General References
Not Available
ChemSpider
4516920
ZINC
ZINC000100006588

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 Solubility1.14e-05 mg/mLALOGPS
logP7.85ALOGPS
logP7.32Chemaxon
logS-7.4ALOGPS
pKa (Strongest Basic)-9.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity91.26 m3·mol-1Chemaxon
Polarizability38.19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0ff0-9544000000-559e96705a5142b3e666
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-0090000000-aa3e1ee929b2c2fd6649
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-9040000000-01b66eeeb6c79cb073ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9110000000-47977f017dd66b2146e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o1-9410000000-7ccf8113e0baa6415ce5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053v-9100000000-17f9047f14a5887654a5
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]-181.35158
predicted
DeepCCS 1.0 (2019)
[M+H]+185.37125
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.1863
predicted
DeepCCS 1.0 (2019)

Drug created at September 03, 2018 16:33 / Updated at June 12, 2020 16:53