7-propyl-1,5-benzodioxepin-3-one (CED0236026)

Record Information

Version

1.0

Creation Date

2026-08-27 19:44:51 UTC

Update Date

2026-08-27 19:44:51 UTC

SynCED ID

CED0236026

Secondary Accession Numbers

CHEM280023

Identification

Common Name

7-propyl-1,5-benzodioxepin-3-one

Class

Small Molecule

Description

7-propyl-1,5-benzodioxepin-3-one belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C12H14O3 and an average molecular weight of 206.24 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

206.094 g/mol

CAS Registry Number

207228-93-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCC1=CC2=C(C=C1)OCC(=O)CO2

InChI Identifier

InChI=1S/C12H14O3/c1-2-3-9-4-5-11-12(6-9)15-8-10(13)7-14-11/h4-6H,2-3,7-8H2,1H3

InChI Key

KQPGRKHBHURUAP-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
2502.0 Log mg/kg [1400:4400]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000561	Perfumes 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 products	PubChem
CEDs000563	Soap 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 products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	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
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	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	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.39 Statistical Significance 0.0049 Supporting Reference Compounds 203 E-value 38.1461
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.39 Statistical Significance 0.0081 Supporting Reference Compounds 297 E-value 62.9022
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.39 Statistical Significance 0.012 Supporting Reference Compounds 451 E-value 93.2634
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.39 Statistical Significance 0.0228 Supporting Reference Compounds 593 E-value 177.808
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.39 Statistical Significance 0.0163 Supporting Reference Compounds 506 E-value 126.739
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.39 Statistical Significance 0.0253 Supporting Reference Compounds 380 E-value 196.803
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.32 Statistical Significance 0.0179 Supporting Reference Compounds 196 E-value 139.506
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.323 Statistical Significance 0.0716 Supporting Reference Compounds 953 E-value 557.634
Click to view 3D structure	Dual specificity protein kinase CLK1	P22518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.32 Statistical Significance 0.0019 Supporting Reference Compounds 56 E-value 15.1806
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.333 Statistical Significance 0.0237 Supporting Reference Compounds 207 E-value 184.814
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.32 Statistical Significance 0.11 Supporting Reference Compounds 906 E-value 856.03
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.321 Statistical Significance 0.1096 Supporting Reference Compounds 1103 E-value 852.916
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.321 Statistical Significance 0.0887 Supporting Reference Compounds 861 E-value 690.678
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.321 Statistical Significance 0.0628 Supporting Reference Compounds 507 E-value 489.127
Click to view 3D structure	Dual specificity protein kinase CLK4	O35493	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.32 Statistical Significance 0.0018 Supporting Reference Compounds 33 E-value 14.3243
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.378 Statistical Significance 0.2559 Supporting Reference Compounds 1538 E-value 1992.55
Click to view 3D structure	Dual specificity protein kinase CLK3	O35492	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.32 Statistical Significance 0.001 Supporting Reference Compounds 23 E-value 7.86277
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.321 Statistical Significance 0.0866 Supporting Reference Compounds 524 E-value 673.941
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.321 Statistical Significance 0.1308 Supporting Reference Compounds 955 E-value 1018.42
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.321 Statistical Significance 0.0562 Supporting Reference Compounds 365 E-value 437.824
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.313 Statistical Significance 0.0927 Supporting Reference Compounds 377 E-value 722.052
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.321 Statistical Significance 0.054 Supporting Reference Compounds 340 E-value 420.23
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.304 Statistical Significance 0.1956 Supporting Reference Compounds 967 E-value 1522.96
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.39 Statistical Significance 0.0085 Supporting Reference Compounds 63 E-value 66.094
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.321 Statistical Significance 0.1394 Supporting Reference Compounds 823 E-value 1084.98