[(1r,2r,4r)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate (CED0240708)

Record Information

Version

1.0

Creation Date

2026-08-28 02:18:35 UTC

Update Date

2026-08-28 02:18:35 UTC

SynCED ID

CED0240708

Secondary Accession Numbers

CHEM284891

Identification

Common Name

[(1r,2r,4r)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate

Class

Small Molecule

Description

[(1r,2r,4r)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate is a chemical compound with the formula C13H19NO2S and an average molecular weight of 253.36 g/mol. This substance has been found in or released from two recorded sources, specifically electrical and electronic equipment including antennas and electric hearing aids.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₉NO₂S

Average Molecular Mass

Not Available

Monoisotopic Mass

253.114 g/mol

CAS Registry Number

115-31-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1(C2CCC1(C(C2)OC(=O)CSC#N)C)C

InChI Identifier

InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1

InChI Key

IXEVGHXRXDBAOB-BREBYQMCSA-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
554.0 Log mg/kg [310:990]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
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	Not Available
CEDs000516	Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.	Electrical & Electronic Equipment	Not Available
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.235 Low confidence Statistical Significance 0.2131 Supporting Reference Compounds 197 E-value 1659.28
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.229 Low confidence Statistical Significance 0.06 Supporting Reference Compounds 73 E-value 467.095
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 9.88685
Click to view 3D structure	Potassium-transporting ATPase alpha chain 2	P54707	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.208 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 2 E-value 14.0129
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.203 Low confidence Statistical Significance 0.0172 Supporting Reference Compounds 40 E-value 133.667
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.228 Low confidence Statistical Significance 0.2204 Supporting Reference Compounds 60 E-value 1715.56
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.229 Low confidence Statistical Significance 0.4801 Supporting Reference Compounds 146 E-value 3737.46
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.22 Low confidence Statistical Significance 0.2994 Supporting Reference Compounds 76 E-value 2330.88
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.197 Low confidence Statistical Significance 0.4634 Supporting Reference Compounds 129 E-value 3607.92
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.192 Low confidence Statistical Significance 0.4962 Supporting Reference Compounds 154 E-value 3863.03
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.2 Low confidence Statistical Significance 0.2565 Supporting Reference Compounds 54 E-value 1996.91
Click to view 3D structure	Cholesteryl ester transfer protein	P11597	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.228 Low confidence Statistical Significance 0.083 Supporting Reference Compounds 18 E-value 646.071
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.2 Low confidence Statistical Significance 0.5079 Supporting Reference Compounds 94 E-value 3953.96
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.247 Low confidence Statistical Significance 0.9746 Supporting Reference Compounds 1498 E-value 7587.42
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.202 Low confidence Statistical Significance 0.8834 Supporting Reference Compounds 532 E-value 6877.43
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.197 Low confidence Statistical Significance 0.8701 Supporting Reference Compounds 385 E-value 6773.89
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.197 Low confidence Statistical Significance 0.5102 Supporting Reference Compounds 109 E-value 3971.56
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.202 Low confidence Statistical Significance 0.8765 Supporting Reference Compounds 527 E-value 6823.56
Click to view 3D structure	Dipeptidyl peptidase 2	Q9UHL4	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.188 Low confidence Statistical Significance 0.3015 Supporting Reference Compounds 41 E-value 2346.84
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.197 Low confidence Statistical Significance 0.3436 Supporting Reference Compounds 55 E-value 2675.13
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.203 Low confidence Statistical Significance 0.9663 Supporting Reference Compounds 825 E-value 7522.34
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.22 Low confidence Statistical Significance 0.0859 Supporting Reference Compounds 32 E-value 669.114
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.192 Low confidence Statistical Significance 0.6007 Supporting Reference Compounds 119 E-value 4676.17
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.203 Low confidence Statistical Significance 0.9795 Supporting Reference Compounds 1245 E-value 7625.02
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.203 Low confidence Statistical Significance 0.6693 Supporting Reference Compounds 173 E-value 5210.45