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Dipyrocetyl

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

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Identification

Generic Name
Dipyrocetyl
DrugBank Accession Number
DB13839
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 238.195
Monoisotopic: 238.047738042
Chemical Formula
C11H10O6
Synonyms
  • Dipyrocetyl
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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
N02BA09 — DipyrocetylN02BA59 — Dipyrocetyl, combinations excl. psycholepticsN02BA79 — Dipyrocetyl, combinations with psycholepticsM01BA02 — Dipyrocetyl and corticosteroids
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Acylsalicylic acids
Alternative Parents
Phenol esters / Tricarboxylic acids and derivatives / Benzoic acids / Phenoxy compounds / Benzoyl derivatives / Carboxylic acid esters / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acylsalicylic acid / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EF5UVE254C
CAS number
486-79-3
InChI Key
NYIZXMGNIUSNKL-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
IUPAC Name
2,3-bis(acetyloxy)benzoic acid
SMILES
CC(=O)OC1=CC=CC(C(O)=O)=C1OC(C)=O

References

General References
Not Available
ChemSpider
61404
ChEBI
107635
ChEMBL
CHEMBL1451173
ZINC
ZINC000000001316
Wikipedia
Dipyrocetyl

Clinical Trials

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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 Solubility1.41 mg/mLALOGPS
logP1.23ALOGPS
logP0.85Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.16Chemaxon
pKa (Strongest Basic)-6.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.9 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity55.58 m3·mol-1Chemaxon
Polarizability22.16 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0006-9440000000-8d93cb7c38052afd582a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0940000000-0920f71353333096449a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0umj-0910000000-939b806c19b0318f386e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-8501661126115e6ff49c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kib-6900000000-c465dab8a4aef86cc29d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-0964f1c92c08ffd85c60
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]-160.3426915
predicted
DarkChem Lite v0.1.0
[M-H]-161.2263915
predicted
DarkChem Lite v0.1.0
[M-H]-143.25584
predicted
DeepCCS 1.0 (2019)
[M+H]+162.1196915
predicted
DarkChem Lite v0.1.0
[M+H]+160.1210915
predicted
DarkChem Lite v0.1.0
[M+H]+145.65141
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.4236915
predicted
DarkChem Lite v0.1.0
[M+Na]+151.85692
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:49 / Updated at February 21, 2021 18:54