Tert-Hexadecyl mercaptan (CED0044420)

Record Information
Version1.0
Creation Date2026-04-04 23:26:19 UTC
Update Date2026-08-19 17:56:34 UTC
SynCED IDCED0044420
Secondary Accession Numbers
  • CHEM084836
Identification
Common NameTert-Hexadecyl mercaptan
ClassSmall Molecule
Description
Tert-Hexadecyl mercaptan (C16H34S) is an organosulfur compound with an average molecular weight of 258.50 g/mol. Tert-Hexadecyl mercaptan belongs to the alkylthiols, a subclass of thiols within the organic compounds. It has been found in or released from two recorded sources: food contact materials (food, food processing & cookware) and indoor air (air, dust & atmospheric transport). Exposure to the compound can occur through inhalation, oral, and touch routes.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H34S
Average Molecular Mass258.500 g/mol
Monoisotopic Mass258.238 g/mol
CAS Registry Number25360-09-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCCCCCCC(C)(C)S
InChI IdentifierInChI=1S/C16H34S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17/h17H,4-15H2,1-3H3
InChI KeyZJCZFAAXZODMQT-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2236.0 Log mg/kg [1300:4000]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
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000511Conductors 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 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
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid 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 EquipmentNot 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
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot 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
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 & 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
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
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot 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
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot 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
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot 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
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.276 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.31
Statistical Significance
7.20e-04
Supporting Reference Compounds
20
E-value
5.60514
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.308
Statistical Significance
0.0194
Supporting Reference Compounds
89
E-value
151.027
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.308
Statistical Significance
0.0035
Supporting Reference Compounds
21
E-value
27.3251
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.308
Statistical Significance
0.0017
Supporting Reference Compounds
15
E-value
13.5458
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.273 Low confidence
Statistical Significance
4.40e-04
Supporting Reference Compounds
2
E-value
3.42537
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.31
Statistical Significance
0.0304
Supporting Reference Compounds
102
E-value
236.35
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.265 Low confidence
Statistical Significance
3.20e-04
Supporting Reference Compounds
6
E-value
2.49118
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.296 Low confidence
Statistical Significance
0.0165
Supporting Reference Compounds
83
E-value
128.763
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.258 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.258 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
1
E-value
30.1276
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.31
Statistical Significance
0.0202
Supporting Reference Compounds
46
E-value
157.489
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.393
Statistical Significance
2.70e-04
Supporting Reference Compounds
15
E-value
2.10193
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.393
Statistical Significance
2.00e-04
Supporting Reference Compounds
14
E-value
1.55698
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.393
Statistical Significance
3.50e-04
Supporting Reference Compounds
22
E-value
2.72472
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.348
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.296 Low confidence
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.31
Statistical Significance
0.0202
Supporting Reference Compounds
106
E-value
157.1
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.308
Statistical Significance
0.0199
Supporting Reference Compounds
127
E-value
155.076
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.31
Statistical Significance
4.00e-04
Supporting Reference Compounds
2
E-value
3.11397
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.308
Statistical Significance
0.0173
Supporting Reference Compounds
197
E-value
134.368
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.31
Statistical Significance
0.0013
Supporting Reference Compounds
40
E-value
9.88685
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.31
Statistical Significance
0.0042
Supporting Reference Compounds
55
E-value
32.4631
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.31
Statistical Significance
3.80e-04
Supporting Reference Compounds
4
E-value
2.95827
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.49761
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available