[(1s,2r,7r,9r,11r,12r)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate (CED0259917)

Record Information

Version

1.0

Creation Date

2026-08-29 03:20:17 UTC

Update Date

2026-08-29 03:20:17 UTC

SynCED ID

CED0259917

Secondary Accession Numbers

CHEM304793

Identification

Common Name

[(1s,2r,7r,9r,11r,12r)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

Class

Small Molecule

Description

[(1s,2r,7r,9r,11r,12r)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C17H24O4 and an average molecular weight of 292.40 g/mol. It is recorded as being found in or released from household cleaning and consumer products, specifically soap dispensers.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₄

Average Molecular Mass

Not Available

Monoisotopic Mass

292.167 g/mol

CAS Registry Number

4682-50-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C)C)C

InChI Identifier

InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1

InChI Key

HNEGCRMUYSKRRR-NWHWRWDZSA-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

inhibitor (PMC5144147 )?

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

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
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	PubChem
CEDs000564	Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.	Household cleaning & consumer products	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
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	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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
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	Transient receptor potential cation channel subfamily M member 2	E9PTA2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.0163 Supporting Reference Compounds 73 E-value 126.972
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.25 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 40 E-value 37.5233
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.247 Low confidence Statistical Significance 0.0459 Supporting Reference Compounds 154 E-value 357.717
Click to view 3D structure	Heat sensitive channel TRPV3	Q4QYD9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.324 Statistical Significance 3.00e-04 Supporting Reference Compounds 3 E-value 2.33548
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Sterol O-acyltransferase 2	O88908	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.228 Low confidence Statistical Significance 7.60e-04 Supporting Reference Compounds 3 E-value 5.91654
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.266 Low confidence Statistical Significance 0.081 Supporting Reference Compounds 76 E-value 630.734
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.266 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 32 E-value 73.1783
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.227 Low confidence Statistical Significance 0.2171 Supporting Reference Compounds 146 E-value 1690.11
Click to view 3D structure	Phospholipase A2	B7UUK1	Apis mellifera	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.267 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 3 E-value 0.856341
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.227 Low confidence Statistical Significance 0.2099 Supporting Reference Compounds 119 E-value 1634.06
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.218 Low confidence Statistical Significance 0.6252 Supporting Reference Compounds 527 E-value 4867.06
Click to view 3D structure	Sterol O-acyltransferase 2	O75908	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.237 Low confidence Statistical Significance 0.0282 Supporting Reference Compounds 19 E-value 219.613
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.21 Low confidence Statistical Significance 0.5551 Supporting Reference Compounds 175 E-value 4321.41
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.227 Low confidence Statistical Significance 0.1637 Supporting Reference Compounds 74 E-value 1274.08
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.21 Low confidence Statistical Significance 0.5972 Supporting Reference Compounds 200 E-value 4649.0
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.233 Low confidence Statistical Significance 0.4146 Supporting Reference Compounds 125 E-value 3227.32
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.22 Low confidence Statistical Significance 0.73 Supporting Reference Compounds 385 E-value 5683.3
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.227 Low confidence Statistical Significance 0.9214 Supporting Reference Compounds 825 E-value 7173.1
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.22 Low confidence Statistical Significance 0.6311 Supporting Reference Compounds 297 E-value 4913.22
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.247 Low confidence Statistical Significance 0.9494 Supporting Reference Compounds 1245 E-value 7391.39
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.22 Low confidence Statistical Significance 0.3505 Supporting Reference Compounds 109 E-value 2728.93
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.22 Low confidence Statistical Significance 0.2445 Supporting Reference Compounds 98 E-value 1903.34
Click to view 3D structure	Phospholipase A2	P00630	Apis mellifera	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.267 Low confidence Statistical Significance 3.70e-04 Supporting Reference Compounds 9 E-value 2.88042