7-propan-2-yl-1,5-benzodioxepin-3-one (CED0187474)

Record Information

Version

1.0

Creation Date

2026-08-18 17:57:07 UTC

Update Date

2026-08-18 17:57:07 UTC

SynCED ID

CED0187474

Secondary Accession Numbers

CHEM165098

Identification

Common Name

7-propan-2-yl-1,5-benzodioxepin-3-one

Class

Small Molecule

Description

7-propan-2-yl-1,5-benzodioxepin-3-one belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the 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

206.240 g/mol

Monoisotopic Mass

206.094 g/mol

CAS Registry Number

950919-28-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C12H14O3/c1-8(2)9-3-4-11-12(5-9)15-7-10(13)6-14-11/h3-5,8H,6-7H2,1-2H3

InChI Key

RFSYHLFFESXTQI-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
2390.0 Log mg/kg [1300:4200]	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	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.389 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.341 Statistical Significance 0.0102 Supporting Reference Compounds 203 E-value 79.4062
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.341 Statistical Significance 0.0171 Supporting Reference Compounds 297 E-value 133.356
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.341 Statistical Significance 0.0676 Supporting Reference Compounds 380 E-value 526.339
Click to view 3D structure	G protein-coupled receptor kinase 5	Q8VEB1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.341 Statistical Significance 0.0768 Supporting Reference Compounds 451 E-value 597.96
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.341 Statistical Significance 0.1114 Supporting Reference Compounds 593 E-value 867.24
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.341 Statistical Significance 0.1002 Supporting Reference Compounds 506 E-value 780.205
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.289 Low confidence Statistical Significance 0.0528 Supporting Reference Compounds 196 E-value 410.732
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.342 Statistical Significance 0.199 Supporting Reference Compounds 553 E-value 1549.2
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.289 Low confidence Statistical Significance 0.2839 Supporting Reference Compounds 906 E-value 2209.91
Click to view 3D structure	Dual specificity protein kinase CLK1	P49759	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.289 Low confidence Statistical Significance 0.1134 Supporting Reference Compounds 268 E-value 882.81
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.289 Low confidence Statistical Significance 0.1798 Supporting Reference Compounds 377 E-value 1400.12
Click to view 3D structure	Dual specificity protein kinase CLK1	P22518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.269 Low confidence Statistical Significance 0.0105 Supporting Reference Compounds 56 E-value 81.8974
Click to view 3D structure	Dual specificity protein kinase CLK3	O35492	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.269 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 23 E-value 21.8756
Click to view 3D structure	Dual specificity protein kinase CLK4	O35493	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.269 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 33 E-value 57.1413
Click to view 3D structure	Dual specificity protein kinase CLK2	O35491	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.269 Low confidence Statistical Significance 0.0069 Supporting Reference Compounds 30 E-value 53.4824
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.333 Statistical Significance 0.0627 Supporting Reference Compounds 136 E-value 487.959
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.269 Low confidence Statistical Significance 0.4239 Supporting Reference Compounds 967 E-value 3300.34
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.277 Low confidence Statistical Significance 0.0935 Supporting Reference Compounds 166 E-value 727.579
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.281 Low confidence Statistical Significance 0.1287 Supporting Reference Compounds 200 E-value 1002.23
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.269 Low confidence Statistical Significance 0.2732 Supporting Reference Compounds 412 E-value 2126.84
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.341 Statistical Significance 0.1182 Supporting Reference Compounds 185 E-value 920.411
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.341 Statistical Significance 0.0429 Supporting Reference Compounds 63 E-value 333.895
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.271 Low confidence Statistical Significance 0.4325 Supporting Reference Compounds 742 E-value 3367.21