Galaxolide (CED0012638)

Record Information

Version

1.0

Creation Date

2016-05-19 02:46:08 UTC

Update Date

2026-08-20 01:10:49 UTC

Accession Number

CHEM008446

Identification

Common Name

Galaxolide

Class

Small Molecule

Description

Galaxolide is an organic compound with the chemical formula C17H28ClNO2 and an average molecular weight of 313.86 g/mol. Galaxolide belongs to the anisoles, a subclass of phenol ethers within the organic compounds. Industrially, the substance is utilized as a fragrance and a deodorizer. The compound has been identified in 23 recorded sources across several sectors. Within drinking water and water supply, it is found in bottled, desalinated, tap, and drinking water. In aquatic systems and sediments, it appears in freshwater, groundwater, seawater, and surface water. It is also present in wastewater, sanitation, and biosolids, including wastewater treatment effluent, mine wastewater, industrial wastewater, and unspecified wastewater. Other sources include water heaters and water coolers within the appliances, HVAC, and refrigerants sector, as well as bilge water and ballast water in marine, shipping, and aquaculture. Additionally, it is found in television and radio transmission systems under electrical and electronic equipment, among five other sectors. Exposure routes for the compound include touch, oral, and inhalation. Regarding plastics, Galaxolide is present in polyurethane and polyethylene terephthalate. It is released in polystyrene and polypropylene, while results regarding high-density polyethylene remain inconclusive.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	ChEBI
Venlafaxine HCL	ChEBI
Wy 45030	ChEBI
Effexor	Kegg
(+-)-1-(a-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	Generator
(+-)-1-(Α-((dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	Generator
Hydrochloride, venlafaxine	MeSH
Vandral	MeSH
Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, hydrochloride	MeSH
Venlafaxine	MeSH
1-(2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol HCL	MeSH
Dobupal	MeSH
Sila venlafaxine	MeSH
Efexor	MeSH
Trevilor	MeSH
Sila-venlafaxine	MeSH

Chemical Formula

C₁₇H₂₈ClNO₂

Average Molecular Mass

313.863 g/mol

Monoisotopic Mass

313.181 g/mol

CAS Registry Number

1222-05-5

IUPAC Name

1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol hydrochloride

Traditional Name

venlafaxine hydrochloride

SMILES

Cl.COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

InChI Identifier

InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H

InChI Key

QYRYFNHXARDNFZ-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Cyclohexanol
Monocyclic benzene moiety
1,3-aminoalcohol
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrochloride
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:9944 )

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	0.23 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.74	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	32.38 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
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-3900000000-f48e727ba21f7478cbd5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01t9-1490000000-126dce8cd26fae5312de	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-3900000000-f48e727ba21f7478cbd5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-502b002b905425ff5122	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-502b002b905425ff5122	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-502b002b905425ff5122	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-eb7d9515828aa1d48f00	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-eb7d9515828aa1d48f00	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-eb7d9515828aa1d48f00	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
234.0	Log mg/kg	[130:420]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
3	Irrigation water	Agriculture & land management	Not Available
19	Indoor air	Air, dust & atmospheric transport	Not Available
27	Water Coolers	Appliances, HVAC & refrigerants	Not Available
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
50	Groundwater	Aquatic systems & sediments	Not Available
51	Surface water	Aquatic systems & sediments	Not Available
52	Seawater	Aquatic systems & sediments	Not Available
53	Freshwater	Aquatic systems & sediments	Not Available
70	Stormwater runoff	Automotive & urban infrastructure	Not Available
88	Waterproofing sprays	Building & Construction	Not Available
115	Drinking water	Drinking water & water supply	Not Available
116	Tap water	Drinking water & water supply	Not Available
117	Bottled water	Drinking water & water supply	Not Available
118	Desalinated water	Drinking water & water supply	Not Available
181	Ballast water	Marine, shipping & aquaculture	Not Available
182	Bilge water	Marine, shipping & aquaculture	Not Available
468	Industrial wastewater	Wastewater, sanitation & biosolids	Not Available
470	Wastewater treatment effluent	Wastewater, sanitation & biosolids	Not Available
475	Mine wastewater	Wastewater, sanitation & biosolids	Not Available
477	Wastewater, unspecified	Wastewater, sanitation & biosolids	Not Available
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
602	Molluscicides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	0.155698
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	0.778492
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	4.5931
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Transporter	Q63380	Rattus norvegicus	Predicted (SEA)	1.40129
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	32.4631
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	75.7473
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	112.881
Click to view 3D structure	Sulfotransferase 1E1	P49891	Mus musculus	Predicted (SEA)	5.3716
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	735.675
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	1136.6
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	904.686
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	309.84
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	720.65
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	947.814
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	O55143	Mus musculus	Predicted (SEA)	0.233548
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	793.595
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	834.466
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	558.179
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	2281.53
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	622.949
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	935.436
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	3589.78