1-(6-methoxy-2-naphthyl)ethan-1-one (CED0126882)

Record Information

Version

1.0

Creation Date

2016-06-03 13:09:06 UTC

Update Date

2026-08-18 23:10:31 UTC

SynCED ID

CED0126882

Secondary Accession Numbers

CHEM045348

Identification

Common Name

1-(6-methoxy-2-naphthyl)ethan-1-one

Class

Small Molecule

Description

1-(6-methoxy-2-naphthyl)ethan-1-one is an organic compound with the formula C13H12O2 and an average molecular weight of 200.24 g/mol. 1-(6-methoxy-2-naphthyl)ethan-1-one belongs to the naphthalenes, a class of benzenoids within the organic compounds. The compound has been identified in four recorded sources, including indoor air, drinking water, and water supply, as well as electrical and electronic equipment such as coils and antennas. Recorded routes of exposure for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₂

Average Molecular Mass

200.237 g/mol

Monoisotopic Mass

200.084 g/mol

CAS Registry Number

3900-45-6

IUPAC Name

1-(6-methoxynaphthalen-2-yl)ethan-1-one

Traditional Name

1-(6-methoxynaphthalen-2-yl)ethanone

SMILES

COC1=CC=C2C=C(C=CC2=C1)C(C)=O

InChI Identifier

InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3

InChI Key

GGWCZBGAIGGTDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Acetophenone
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.36	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	16.03	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.37 m³·mol⁻¹	ChemAxon
Polarizability	22.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0390000000-896a486e15aa1243c271	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0690000000-c482175a1de79d91e935	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-0900000000-0e9e3c3a24f08709ffe0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-eb36ce794878c4c93ae6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-27140b3b8877ce81ed12	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ar3-1900000000-6924c9c4fd62d5e4233f	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2010.0 Log mg/kg [1100:3600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000508	Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?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 Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns 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 & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.461 Applicability Domain 0.514 Statistical Significance 6.20e-04 Supporting Reference Compounds 136 E-value 4.82665
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.461 Applicability Domain 0.514 Statistical Significance 5.60e-04 Supporting Reference Compounds 57 E-value 4.35956
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.484 Statistical Significance 0.0047 Supporting Reference Compounds 407 E-value 36.5891
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.422 Applicability Domain 0.5 Statistical Significance 7.00e-04 Supporting Reference Compounds 40 E-value 5.44945
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.528 Statistical Significance 0.0072 Supporting Reference Compounds 793 E-value 55.9736
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.414 Applicability Domain 0.5 Statistical Significance 0.0021 Supporting Reference Compounds 201 E-value 16.504
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.394 Applicability Domain 0.477 Statistical Significance 0.002 Supporting Reference Compounds 88 E-value 15.8034
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.484 Statistical Significance 0.0085 Supporting Reference Compounds 472 E-value 65.9383
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.5 Statistical Significance 0.0013 Supporting Reference Compounds 106 E-value 10.4318
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.417 Statistical Significance 0.0073 Supporting Reference Compounds 372 E-value 56.5185
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.417 Statistical Significance 0.007 Supporting Reference Compounds 332 E-value 54.8837
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.417 Statistical Significance 0.0033 Supporting Reference Compounds 172 E-value 26.0016
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.477 Statistical Significance 0.0019 Supporting Reference Compounds 77 E-value 14.5578
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.429 Statistical Significance 0.0134 Supporting Reference Compounds 553 E-value 104.474
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.487 Statistical Significance 9.40e-04 Supporting Reference Compounds 118 E-value 7.31783
Click to view 3D structure	Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	Humans	Predicted (SEA)	Prediction Confidence Score 0.367 Applicability Domain 0.42 Statistical Significance 5.80e-04 Supporting Reference Compounds 61 E-value 4.51525
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.455 Statistical Significance 0.0031 Supporting Reference Compounds 151 E-value 24.4447
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.417 Statistical Significance 0.0023 Supporting Reference Compounds 78 E-value 17.8275
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.363 Applicability Domain 0.477 Statistical Significance 0.0267 Supporting Reference Compounds 1130 E-value 208.091
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.361 Applicability Domain 0.417 Statistical Significance 0.0019 Supporting Reference Compounds 70 E-value 14.8692
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.417 Statistical Significance 0.0071 Supporting Reference Compounds 242 E-value 55.5065
Click to view 3D structure	Melatonin receptor type 1A	P48039	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.365 Statistical Significance 6.90e-04 Supporting Reference Compounds 26 E-value 5.3716
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.37 Statistical Significance 0.0209 Supporting Reference Compounds 497 E-value 162.938
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.417 Statistical Significance 0.0056 Supporting Reference Compounds 165 E-value 43.362
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.375 Statistical Significance 0.0122 Supporting Reference Compounds 317 E-value 95.2874