Oleoyl chloride
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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
- Weight
- Average: 300.91
Monoisotopic: 300.2219934 - Chemical Formula
- C18H33ClO
- Synonyms
- Oleic acid chloride
- Oleic chloride
- Oleyl chloride
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 4516920
- ZINC
- ZINC000100006588
Clinical Trials
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
Property Value Source Water Solubility 1.14e-05 mg/mL ALOGPS logP 7.85 ALOGPS logP 7.32 Chemaxon logS -7.4 ALOGPS pKa (Strongest Basic) -9.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 91.26 m3·mol-1 Chemaxon Polarizability 38.19 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff0-9544000000-559e96705a5142b3e666 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ot-0090000000-aa3e1ee929b2c2fd6649 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-9040000000-01b66eeeb6c79cb073ab Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9110000000-47977f017dd66b2146e5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05o1-9410000000-7ccf8113e0baa6415ce5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053v-9100000000-17f9047f14a5887654a5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.35158 predictedDeepCCS 1.0 (2019) [M+H]+ 185.37125 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.1863 predictedDeepCCS 1.0 (2019)
Drug created at September 03, 2018 16:33 / Updated at June 12, 2020 16:53