1-(1,3-benzodioxol-5-yl)propan-1-one (CED0186097)

Record Information

Version

1.0

Creation Date

2016-06-03 13:19:28 UTC

Update Date

2026-08-17 21:40:28 UTC

Accession Number

CHEM045473

Identification

Common Name

1-(1,3-benzodioxol-5-yl)propan-1-one

Class

Small Molecule

Description

1-(1,3-benzodioxol-5-yl)propan-1-one is an organic compound with the formula C10H10O3 and an average molecular weight of 178.19 g/mol. 1-(1,3-benzodioxol-5-yl)propan-1-one belongs to the benzodioxoles, a class of organoheterocyclic compounds within the organic compounds. This substance has been found in or released from two recorded sources: indoor air (Air, dust & atmospheric transport) and drinking water (Drinking water & water supply). Recorded exposure routes for this compound include inhalation and oral intake.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀O₃

Average Molecular Mass

178.187 g/mol

Monoisotopic Mass

178.063 g/mol

CAS Registry Number

28281-49-4

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)propan-1-one

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)propan-1-one

SMILES

CCC(=O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3

InChI Key

RVBJGSPBFIUTTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Aryl alkyl ketone
Aryl ketone
Benzenoid
Ketone
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	3.05 g/L	ALOGPS
logP	1.78	ALOGPS
logP	1.85	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	16.69	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.85 m³·mol⁻¹	ChemAxon
Polarizability	18.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-dac9d2d82f14eec9bbef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-b8c2c1c5df4da51ab62c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kar-7900000000-8b951b6a5bf6eba35b0d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-006a2285d549b728b521	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-664bffa25e9be12da1ea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ac1-4900000000-912928255d5083e42ff8	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2429.0	Log mg/kg	[1400:4300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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)	34.3315
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	56.6742
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	13.4679
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	7.62922
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	98.1679
Click to view 3D structure	Proteasome subunit beta	O96673	Trypanosoma cruzi	Predicted (SEA)	0.467095
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	184.347
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	131.409
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	67.651
Click to view 3D structure	Dual specificity protein kinase CLK1	P22518	Mus musculus	Predicted (SEA)	7.62922
Click to view 3D structure	Dual specificity protein kinase CLK3	O35492	Mus musculus	Predicted (SEA)	3.34752
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	396.33
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	177.341
Click to view 3D structure	Dual specificity protein kinase CLK4	O35493	Mus musculus	Predicted (SEA)	5.0602
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	226.074
Click to view 3D structure	Dual specificity protein kinase CLK2	O35491	Mus musculus	Predicted (SEA)	5.2159
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	557.089
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	41.3379
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	312.175
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	653.155
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	655.568
Click to view 3D structure	Dehydrogenase/reductase SDR family member 9	Q8VD48	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	Dual specificity protein kinase CLK1	P49759	Humans	Predicted (SEA)	274.963
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	208.558
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	763.389