Methocarbamol (CED0007857)

Record Information
Version1.0
Creation Date2016-05-22 03:43:25 UTC
Update Date2026-08-18 11:23:12 UTC
SynCED IDCED0007857
Secondary Accession Numbers
  • CHEM016777
Identification
Common NameMethocarbamol
ClassSmall Molecule
Description
Methocarbamol is an organic compound with the chemical formula C11H15NO5 and an average molecular weight of 241.24 g/mol. Methocarbamol belongs to the anisoles, a subclass of phenol ethers within the organic compounds. In terms of biological activity, it is recorded as an inhibitor of the protein target Carbonic anhydrase 1 (CA1). The compound is identified in 10 recorded sources across several categories. Within healthcare, pharmaceuticals, and veterinary products, it is used as a muscle relaxant. It is also associated with food preservation in the category of food, food processing, and cookware. Other recorded sources include electrical and electronic equipment, specifically electrodes and electrically stimulated smoking devices. Additionally, it is found in household cleaning and consumer products, including perfumes within detergents and soaps, pipe accessories, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and one further source. Recorded exposure routes for this compound include oral, intravenous, intramuscular, and parenteral administration.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
DelaxinKegg
RobaxinKegg
Guaiphenesin carbamateHMDB
OrtotonHMDB
ParabaxinHMDB
Parmed brand OF methocarbamolHMDB
Shire brand OF methocarbamolHMDB
Whitehall robins brand OF methocarbamolHMDB
Carbamate, guaiphenesinHMDB
Bastian brand OF methocarbamolHMDB
Schwarz brand OF methocarbamolHMDB
Whitehall-robins brand OF methocarbamolHMDB
Alpharma brand OF methocarbamolHMDB
Ipsen brand OF methocarbamolHMDB
LumirelaxHMDB
2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamic acidHMDB
MethocarbamolMeSH
Chemical FormulaC11H15NO5
Average Molecular Mass241.241 g/mol
Monoisotopic Mass241.095 g/mol
CAS Registry Number532-03-6
IUPAC Name2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate
Traditional Namemethocarbamol
SMILESCOC1=CC=CC=C1OCC(O)COC(N)=O
InChI IdentifierInChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
InChI KeyGNXFOGHNGIVQEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carbamic acid ester
  • Carbonic acid derivative
  • Secondary alcohol
  • Ether
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.21 g/LALOGPS
logP0.63ALOGPS
logP0.45ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)13.6ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.01 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity59.07 m³·mol⁻¹ChemAxon
Polarizability24.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-006x-9710000000-980d3da52c934f7c7bd5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00xr-6910000000-96596a05fea25f9b9da9Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02t9-2900000000-df41a784aa756b8e064dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02t9-0900000000-97aeacf66e8410c23139Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02t9-0900000000-97aeacf66e8410c23139Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02t9-2900000000-df41a784aa756b8e064dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-6690000000-0240e47386a15c1804d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01qc-4920000000-eb63058c3543efc5cdcfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k96-9500000000-9b5b97f4533a1b752ad2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9310000000-4ccc9f94a44a1d4c1262Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9400000000-9316b2d72b3c35b16f3eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9600000000-3b2df45c09aa5d0c4699Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-3900000000-190e2ca390beb82c694eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06r6-9500000000-caee8c0531a78aa18aa3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-2610f183530ff463cd33Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-1890000000-d1484116bfdf13d2198dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-5900000000-7dec4f0d3ca139c5a53fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9300000000-c9bfd770d15c3694ff3bNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
905.0 Log mg/kg [510:1600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsPMC10574876
CEDs000365Muscle relaxants?Muscle relaxants are synthetic chemicals primarily used to alleviate muscle spasms and discomfort by acting on the central nervous system or peripheral neuromuscular junctions.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02234Groundwater SuppliesDrinking water & water supplyPMC10209495
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC11390901
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureVoltage-gated sodium channel Nav1.5 cardiac isoformQ5YLN7Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.446
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.407
Statistical Significance
0.0027
Supporting Reference Compounds
258
E-value
21.0193
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.407
Statistical Significance
0.0023
Supporting Reference Compounds
180
E-value
17.7496
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.404
Statistical Significance
0.0165
Supporting Reference Compounds
541
E-value
128.607
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.404
Statistical Significance
0.0281
Supporting Reference Compounds
1103
E-value
218.601
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.404
Statistical Significance
0.0019
Supporting Reference Compounds
145
E-value
14.6357
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.404
Statistical Significance
0.0131
Supporting Reference Compounds
686
E-value
101.982
Click to view 3D structureBeta-1 adrenergic receptorP34971Mus musculusPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.407
Statistical Significance
5.30e-04
Supporting Reference Compounds
13
E-value
4.12601
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.463
Statistical Significance
0.0011
Supporting Reference Compounds
48
E-value
8.79696
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.404
Statistical Significance
0.0191
Supporting Reference Compounds
823
E-value
148.77
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.404
Statistical Significance
0.0264
Supporting Reference Compounds
955
E-value
205.678
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.404
Statistical Significance
0.0132
Supporting Reference Compounds
536
E-value
102.605
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.368
Applicability Domain
0.404
Statistical Significance
0.0163
Supporting Reference Compounds
593
E-value
126.661
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.404
Statistical Significance
0.0052
Supporting Reference Compounds
154
E-value
40.7151
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.367
Statistical Significance
0.0216
Supporting Reference Compounds
562
E-value
168.31
Click to view 3D structureBeta-1 adrenergic receptorP18090Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.404
Statistical Significance
7.50e-04
Supporting Reference Compounds
43
E-value
5.83869
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.367
Statistical Significance
0.0292
Supporting Reference Compounds
1130
E-value
227.631
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.446
Statistical Significance
0.0104
Supporting Reference Compounds
139
E-value
80.7296
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.404
Statistical Significance
0.0615
Supporting Reference Compounds
1498
E-value
479.162
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.404
Statistical Significance
0.0096
Supporting Reference Compounds
208
E-value
74.891
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.349
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.373
Statistical Significance
0.0336
Supporting Reference Compounds
953
E-value
261.496
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.367
Statistical Significance
0.0011
Supporting Reference Compounds
37
E-value
8.64126
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.404
Statistical Significance
0.0179
Supporting Reference Compounds
506
E-value
139.506
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.404
Statistical Significance
0.0162
Supporting Reference Compounds
451
E-value
126.271
Concentrations
Not Available
External Links
DrugBank IDDB00423
HMDB IDHMDB0014567
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethocarbamol
Chemspider ID3964
ChEBI ID77498
PubChem Compound ID4107
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available