Hexahydro-3H-benzofuran-2-one (CED0175810)

Record Information

Version

1.0

Creation Date

2026-03-31 22:03:00 UTC

Update Date

2026-08-24 13:48:51 UTC

SynCED ID

CED0175810

Secondary Accession Numbers

CHEM058321

Identification

Common Name

Hexahydro-3H-benzofuran-2-one

Class

Small Molecule

Description

Hexahydro-3H-benzofuran-2-one belongs to the benzofurans, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C8H12O2 and an average molecular weight of 140.18 g/mol. It has been identified in one recorded source, specifically indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₂O₂

Average Molecular Mass

140.182 g/mol

Monoisotopic Mass

140.084 g/mol

CAS Registry Number

6051-03-2;27345-71-7;24871-12-3;61248-46-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

O=C1CC2CCCCC2O1

InChI Identifier

InChI=1S/C8H12O2/c9-8-5-6-3-1-2-4-7(6)10-8/h6-7H,1-5H2

InChI Key

AQKZNTBBGPQPBG-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
2722.0 Log mg/kg [1500:4800]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000490		Personal care & cosmetics	Not Available
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	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
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	Not Available
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	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	Muscarinic acetylcholine receptor M4	P32211	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Threonyl-tRNA synthase	G3FIN0	Phytophthora sojae	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.212 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Bile salt-activated lipase	P19835	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 1 E-value 25.7681
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 1.70e-04 Supporting Reference Compounds 1 E-value 1.32344
Click to view 3D structure	Serine-threonine protein phosphatase 2A regulatory subunit	Q8AWE3	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.258 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 12 E-value 43.0506
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.222 Low confidence Statistical Significance 0.8904 Supporting Reference Compounds 373 E-value 6932.08
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.222 Low confidence Statistical Significance 0.8957 Supporting Reference Compounds 385 E-value 6973.03
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.184 Low confidence Statistical Significance 0.9346 Supporting Reference Compounds 553 E-value 7275.71
Click to view 3D structure	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 61.0338
Click to view 3D structure	Beta-lactamase SHV-55	Q4TVR4	Klebsiella pneumoniae	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.49761
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 1 E-value 27.9479
Click to view 3D structure	Protein phosphatase 1B	O75688	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.258 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 7 E-value 1.86838
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.192 Low confidence Statistical Significance 0.7864 Supporting Reference Compounds 174 E-value 6122.14
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.184 Low confidence Statistical Significance 0.9432 Supporting Reference Compounds 497 E-value 7342.74
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.189 Low confidence Statistical Significance 0.8882 Supporting Reference Compounds 228 E-value 6914.65
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.178 Low confidence Statistical Significance 0.6032 Supporting Reference Compounds 127 E-value 4696.02
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.176 Low confidence Statistical Significance 0.8932 Supporting Reference Compounds 472 E-value 6953.41
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.227 Low confidence Statistical Significance 0.9689 Supporting Reference Compounds 735 E-value 7543.12
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.182 Low confidence Statistical Significance 0.9242 Supporting Reference Compounds 317 E-value 7195.06
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.189 Low confidence Statistical Significance 0.6331 Supporting Reference Compounds 76 E-value 4928.4
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.216 Low confidence Statistical Significance 0.9402 Supporting Reference Compounds 541 E-value 7319.38
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	Q02110	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.195 Low confidence Statistical Significance 0.0097 Supporting Reference Compounds 2 E-value 75.4359
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.222 Low confidence Statistical Significance 0.9339 Supporting Reference Compounds 266 E-value 7270.1
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.222 Low confidence Statistical Significance 0.9496 Supporting Reference Compounds 310 E-value 7392.33
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.163 Low confidence Statistical Significance 0.0358 Supporting Reference Compounds 1 E-value 279.012