MUSK AMBRETTE (CED0020797)

Record Information
Version1.0
Creation Date2016-05-19 02:18:16 UTC
Update Date2026-08-18 18:50:54 UTC
SynCED IDCED0020797
Secondary Accession Numbers
  • CHEM006840
Identification
Common NameMUSK AMBRETTE
ClassSmall Molecule
Description
MUSK AMBRETTE is an organic compound with the chemical formula C12H16N2O5 and an average molecular weight of 268.27 g/mol. MUSK AMBRETTE belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, the compound is utilized as a nutrient and flavouring agent. The substance has been identified in 11 recorded sources. Within household cleaning and consumer products, it is found in bleaching agents, ash trays, soap detergents, and perfumes within detergents and soaps, as well as tobacco smoke filters. It is also present in electrical and electronic equipment, specifically in electrodes and discharge lamps. In the context of food, food processing, and cookware, MUSK AMBRETTE is associated with food preservation and fermentation processes for beer. Additionally, it has been detected in drinking water and water supply, as well as in household items such as watch chains. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Musk ambretteMeSH
Musk ambrette (artificial)MeSH
2-Methoxy-3,5-dinitro-4-methyl-t-butylbenzeneMeSH
Chemical FormulaC12H16N2O5
Average Molecular Mass268.269 g/mol
Monoisotopic Mass268.106 g/mol
CAS Registry Number83-66-9
IUPAC Name1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Traditional Name1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
SMILESCOC1=C(C(C)=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O
InChI IdentifierInChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChI KeySUAUILGSCPYJCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Nitrophenyl ether
  • Nitrobenzene
  • Methoxyaniline
  • Phenylpropane
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen 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 RolesNot Available
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 Solubility0.013 g/LALOGPS
logP3.32ALOGPS
logP3.75ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area95.51 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.87 m³·mol⁻¹ChemAxon
Polarizability26.17 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 Spectrumsplash10-0170-9860000000-7e01d317130077f3901aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-c186414729596b78b1b8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-0090000000-cc094c66e0a2b2590d06Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fv-2290000000-9eef50efce08b5c2008bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-dd45b94f905fe7676795Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-281b41ba180142977782Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02u0-2290000000-a9b6097fda7a950a6a32Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
182.0 Log mg/kg [100:320]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 EffectRelationshipDirectionReference
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 managementNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
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 & cookwareNot Available
CEDs000554Ash Trays?Ash trays, commonly used for the disposal of cigarette butts and ash, can be a source of synthetic chemical contamination due to the presence of various toxic compounds in tobacco smoke.Household cleaning & consumer productsNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot Available
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 productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
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 productsNot Available
CEDs000577Watch Chains?Watch chains, often made from various metals and synthetic materials, can be a source of chemical contamination due to the presence of coatings, adhesives, and plasticizers used in their manufacturing.Household itemsNot Available
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 processingNot Available
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquacultureNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
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 processingNot Available
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Salicylate synthetase, Irp9 structureClick to view 3D structureSalicylate synthetase, Irp9Q9X9I8Yersinia enterocoliticaPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.309
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.28 Low confidence
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
Intracellular chorismate mutase structureClick to view 3D structureIntracellular chorismate mutaseP9WIC1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.246 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.8451
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.271 Low confidence
Statistical Significance
0.0553
Supporting Reference Compounds
117
E-value
430.818
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
15
E-value
25.2231
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.271 Low confidence
Statistical Significance
0.1157
Supporting Reference Compounds
166
E-value
900.793
Secreted chorismate mutase structureClick to view 3D structureSecreted chorismate mutaseP9WIB9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
0.0063
Supporting Reference Compounds
1
E-value
48.8893
Death-associated protein kinase 3 structureClick to view 3D structureDeath-associated protein kinase 3O43293HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.291 Low confidence
Statistical Significance
0.4081
Supporting Reference Compounds
599
E-value
3177.1
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.259 Low confidence
Statistical Significance
0.2035
Supporting Reference Compounds
296
E-value
1584.0
Genome polyprotein structureClick to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0532
Supporting Reference Compounds
58
E-value
414.314
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.18621
Thioredoxin reductase structureClick to view 3D structureThioredoxin reductaseP61076Plasmodium falciparum 3D7Predicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
9.90e-04
Supporting Reference Compounds
1
E-value
7.70707
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.25 Low confidence
Statistical Significance
0.2086
Supporting Reference Compounds
343
E-value
1623.78
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.283 Low confidence
Statistical Significance
0.112
Supporting Reference Compounds
117
E-value
871.756
Click to view 3D structureCatechol O-methyltransferaseQ99028Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.239 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.6533
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.283 Low confidence
Statistical Significance
0.1332
Supporting Reference Compounds
125
E-value
1037.11
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.225 Low confidence
Statistical Significance
0.0056
Supporting Reference Compounds
1
E-value
43.5177
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0028
Supporting Reference Compounds
2
E-value
21.6421
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.271 Low confidence
Statistical Significance
0.1839
Supporting Reference Compounds
205
E-value
1432.04
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.246 Low confidence
Statistical Significance
0.6788
Supporting Reference Compounds
1301
E-value
5284.09
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.271 Low confidence
Statistical Significance
0.1752
Supporting Reference Compounds
126
E-value
1363.68
Serine/threonine-protein kinase PLK1 structureClick to view 3D structureSerine/threonine-protein kinase PLK1P53350HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.291 Low confidence
Statistical Significance
0.5692
Supporting Reference Compounds
705
E-value
4431.57
Serine/threonine-protein kinase PLK3 structureClick to view 3D structureSerine/threonine-protein kinase PLK3Q9H4B4HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.291 Low confidence
Statistical Significance
0.5321
Supporting Reference Compounds
561
E-value
4142.59
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.259 Low confidence
Statistical Significance
0.6832
Supporting Reference Compounds
1022
E-value
5318.81
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.259 Low confidence
Statistical Significance
0.1139
Supporting Reference Compounds
93
E-value
886.391
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0254956
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00055996
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6496
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC19461
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available