2-benzylsulfanylethanamine (CED0222388)

Record Information

Version

1.0

Creation Date

2026-08-25 12:03:10 UTC

Update Date

2026-08-25 12:03:10 UTC

SynCED ID

CED0222388

Secondary Accession Numbers

CHEM264451

Identification

Common Name

2-benzylsulfanylethanamine

Class

Small Molecule

Description

2-benzylsulfanylethanamine belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C9H13NS and an average molecular weight of 167.27 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₃NS

Average Molecular Mass

167.270 g/mol

Monoisotopic Mass

167.077 g/mol

CAS Registry Number

1007-54-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H13NS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2

InChI Key

PNCWHIAZZSDHPU-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
689.0 Log mg/kg [390:1200]	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
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun 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 & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?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 & cosmetics	PubChem
CEDs000618	Lip 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 & cosmetics	PubChem
CEDs000650	Purses 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 & furnishings	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
CEDs000730	Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.	Healthcare, pharmaceuticals & veterinary products	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	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.48 Statistical Significance 0.0012 Supporting Reference Compounds 63 E-value 9.73115
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.48 Statistical Significance 0.0196 Supporting Reference Compounds 380 E-value 152.818
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.48 Statistical Significance 8.80e-04 Supporting Reference Compounds 68 E-value 6.85073
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.48 Statistical Significance 0.0011 Supporting Reference Compounds 18 E-value 8.79696
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y8	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.48 Statistical Significance 0.0014 Supporting Reference Compounds 18 E-value 11.2103
Click to view 3D structure	Voltage-dependent calcium channel subunit alpha-2/delta-1	O08532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.515 Statistical Significance 2.30e-04 Supporting Reference Compounds 3 E-value 1.79053
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.333 Statistical Significance 0.0235 Supporting Reference Compounds 203 E-value 183.101
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.48 Statistical Significance 3.40e-04 Supporting Reference Compounds 11 E-value 2.64687
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.379 Statistical Significance 0.2493 Supporting Reference Compounds 1245 E-value 1940.7
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.333 Statistical Significance 0.0828 Supporting Reference Compounds 506 E-value 644.747
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.37 Statistical Significance 0.1562 Supporting Reference Compounds 955 E-value 1215.85
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.379 Statistical Significance 0.1874 Supporting Reference Compounds 825 E-value 1458.82
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.379 Statistical Significance 0.264 Supporting Reference Compounds 1130 E-value 2055.45
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.379 Statistical Significance 0.0779 Supporting Reference Compounds 315 E-value 606.757
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.333 Statistical Significance 0.0645 Supporting Reference Compounds 297 E-value 502.205
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.379 Statistical Significance 0.0202 Supporting Reference Compounds 77 E-value 157.411
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.379 Statistical Significance 0.0558 Supporting Reference Compounds 241 E-value 434.632
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.37 Statistical Significance 0.1276 Supporting Reference Compounds 507 E-value 993.045
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.333 Statistical Significance 0.1275 Supporting Reference Compounds 593 E-value 992.811
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.379 Statistical Significance 0.4234 Supporting Reference Compounds 1538 E-value 3296.06
Click to view 3D structure	Myeloperoxidase	P05164	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.3 Statistical Significance 0.0088 Supporting Reference Compounds 43 E-value 68.1959
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.333 Statistical Significance 0.1089 Supporting Reference Compounds 451 E-value 847.856
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.303 Statistical Significance 0.1069 Supporting Reference Compounds 407 E-value 831.975
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.3 Statistical Significance 0.1745 Supporting Reference Compounds 562 E-value 1358.62
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.379 Statistical Significance 0.0205 Supporting Reference Compounds 66 E-value 159.902