NAV

1,3,5-Trimethoxybenzene

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

Identification

Summary

1,3,5-Trimethoxybenzene is a medication indicated for the symptomatic treatment of spastic pain of the urinary tract, renal colic, and painful disorders of the digestive and biliary tract.

Generic Name
1,3,5-Trimethoxybenzene
DrugBank Accession Number
DB15875
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 168.192
Monoisotopic: 168.078644246
Chemical Formula
C9H12O3
Synonyms
  • 1,3,5-Trimethoxybenzene
  • 1,3,5-Trimethyoxybenzene
  • Phloroglucinol trimethyl ether
  • sym-Trimethoxybenzene
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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
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

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
SPASMEX1,3,5-Trimethoxybenzene (150 mg) + Phloroglucinol (150 mg)SuppositoryRectalScharper S.P.A.2014-07-08Not applicableItaly flag
SPASMEX1,3,5-Trimethoxybenzene (80 mg) + Phloroglucinol (80 mg)TabletOralScharper S.P.A.2014-07-08Not applicableItaly flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
00VJI3VG3D
CAS number
621-23-8
InChI Key
LKUDPHPHKOZXCD-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
IUPAC Name
1,3,5-trimethoxybenzene
SMILES
COC1=CC(OC)=CC(OC)=C1

References

General References
  1. AIFA Product Information: Spasmex (phloroglucinol or phloroglucinol/trimethoxybenzene) [Link]
Human Metabolome Database
HMDB0059963
ChemSpider
21111723
RxNav
38716
ChEBI
31038
ChEMBL
CHEMBL1605492
ZINC
ZINC000000388241

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
SuppositoryRectal
TabletOral
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.36 mg/mLALOGPS
logP1.96ALOGPS
logP1.5Chemaxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area27.69 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.45 m3·mol-1Chemaxon
Polarizability17.57 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-014i-0900000000-8c1c0253b641976c1d01
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-d97958bff5e598b18f7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-a80bb7a8297522eacc69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-5ca5356b2f9f43b7e8b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-7900000000-324ab2b052d3e0360936
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00gi-7900000000-76ff89bcd7eb282fd0b6
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]-144.1978223
predicted
DarkChem Lite v0.1.0
[M-H]-143.8973223
predicted
DarkChem Lite v0.1.0
[M-H]-144.0347223
predicted
DarkChem Lite v0.1.0
[M-H]-132.15993
predicted
DeepCCS 1.0 (2019)
[M+H]+145.3323223
predicted
DarkChem Lite v0.1.0
[M+H]+145.2130223
predicted
DarkChem Lite v0.1.0
[M+H]+145.1537223
predicted
DarkChem Lite v0.1.0
[M+H]+135.98952
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.5541223
predicted
DarkChem Lite v0.1.0
[M+Na]+144.1825223
predicted
DarkChem Lite v0.1.0
[M+Na]+144.6104223
predicted
DarkChem Lite v0.1.0
[M+Na]+145.21687
predicted
DeepCCS 1.0 (2019)

Drug created at September 23, 2020 16:10 / Updated at May 10, 2021 12:36