1-(1-Chlorocyclopropyl)ethanone (CED0180197)

Record Information

Version

1.0

Creation Date

2016-05-19 04:09:42 UTC

Update Date

2026-08-23 00:49:41 UTC

Accession Number

CHEM013205

Identification

Common Name

1-(1-Chlorocyclopropyl)ethanone

Class

Small Molecule

Description

1-(1-Chlorocyclopropyl)ethanone is an organic compound with the formula C5H7ClO and an average molecular weight of 118.56 g/mol. 1-(1-Chlorocyclopropyl)ethanone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₇ClO

Average Molecular Mass

118.560 g/mol

Monoisotopic Mass

118.019 g/mol

CAS Registry Number

63141-09-3

IUPAC Name

1-(1-chlorocyclopropyl)ethan-1-one

Traditional Name

1-(1-chlorocyclopropyl)ethanone

SMILES

CC(=O)C1(Cl)CC1

InChI Identifier

InChI=1S/C5H7ClO/c1-4(7)5(6)2-3-5/h2-3H2,1H3

InChI Key

KADOHHPNWMXGNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-chloroketones

Alternative Parents

Substituents

Alpha-chloroketone
Organic oxide
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	9.79 g/L	ALOGPS
logP	0.76	ALOGPS
logP	1.34	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.2 m³·mol⁻¹	ChemAxon
Polarizability	11.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-2900000000-63eff8f5150e4315e6d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-d00a38d12b1e5f8cddf6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9100000000-0a461b8573e150a13f0d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-650c24ef37c28a709506	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-3299f7a2973eb57a9281	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004r-9000000000-aa9a0d1eb40c062eefb4	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
616.0	Log mg/kg	[350:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
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	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	0.700643
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	673.629
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	968.133
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	572.737
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	807.452
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P27463	Gallus gallus	Predicted (SEA)	1.32344
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	36.667
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	2.10193
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	213.618
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	422.176
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	78.3942
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	81.4303
Click to view 3D structure	Retinoic acid receptor beta	P22605	Mus musculus	Predicted (SEA)	78.0828
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	158.812
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	155.854
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P28700	Mus musculus	Predicted (SEA)	108.21
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P62965	Mus musculus	Predicted (SEA)	2.25763
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P22935	Mus musculus	Predicted (SEA)	2.25763
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	5.13805
Click to view 3D structure	Cytochrome P450 26A1	O43174	Humans	Predicted (SEA)	1411.09
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7685.35
Click to view 3D structure	Cellular retinoic acid-binding protein 1	P40220	Gallus gallus	Predicted (SEA)	2.33548
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	5214.19
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	1518.6
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	318.403