4-(2,2-dichlorocyclopropyl)phenyl acetate (CED0186091)

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:41 UTC

Update Date

2026-08-18 07:20:59 UTC

SynCED ID

CED0186091

Secondary Accession Numbers

CHEM044705

Identification

Common Name

4-(2,2-dichlorocyclopropyl)phenyl acetate

Class

Small Molecule

Description

4-(2,2-dichlorocyclopropyl)phenyl acetate belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the chemical formula C11H10Cl2O2 and an average molecular weight of 245.10 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2,2-Dichlorocyclopropyl)phenyl acetic acid	Generator

Chemical Formula

C₁₁H₁₀Cl₂O₂

Average Molecular Mass

245.100 g/mol

Monoisotopic Mass

244.006 g/mol

CAS Registry Number

144900-34-5

IUPAC Name

4-(2,2-dichlorocyclopropyl)phenyl acetate

Traditional Name

4-(2,2-dichlorocyclopropyl)phenyl acetate

SMILES

CC(=O)OC1=CC=C(C=C1)C1CC1(Cl)Cl

InChI Identifier

InChI=1S/C11H10Cl2O2/c1-7(14)15-9-4-2-8(3-5-9)10-6-11(10,12)13/h2-5,10H,6H2,1H3

InChI Key

KOJAPEXFANADPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alkyl chloride
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.0057 g/L	ALOGPS
logP	3.67	ALOGPS
logP	2.91	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.88 m³·mol⁻¹	ChemAxon
Polarizability	23.31 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	splash10-0002-0190000000-45fbedb1c7c015d1c37e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f89-1980000000-35e935ee5b4b83bbb328	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-2900000000-62a7ba6ea6094e83544c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1090000000-fbfe3fcb477e96e42844	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-2190000000-6acf5f21a479b640e838	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gbc-5930000000-4ac4f9e31765e547f2bb	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1350.0 Log mg/kg [760:2400]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	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	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.59 Statistical Significance 0.0161 Supporting Reference Compounds 127 E-value 125.104
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.279 Low confidence Statistical Significance 8.10e-04 Supporting Reference Compounds 1 E-value 6.30579
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	P37230	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.59 Statistical Significance 0.0013 Supporting Reference Compounds 16 E-value 9.88685
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.348 Statistical Significance 0.1523 Supporting Reference Compounds 506 E-value 1185.64
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.316 Statistical Significance 0.0686 Supporting Reference Compounds 93 E-value 534.357
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.316 Statistical Significance 0.0207 Supporting Reference Compounds 29 E-value 160.992
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.281 Low confidence Statistical Significance 0.0087 Supporting Reference Compounds 47 E-value 67.5731
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.281 Low confidence Statistical Significance 0.0124 Supporting Reference Compounds 53 E-value 96.9223
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.281 Low confidence Statistical Significance 0.011 Supporting Reference Compounds 52 E-value 85.712
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.316 Statistical Significance 0.0842 Supporting Reference Compounds 106 E-value 655.49
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.3 Statistical Significance 0.4756 Supporting Reference Compounds 1301 E-value 3702.59
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.348 Statistical Significance 0.2612 Supporting Reference Compounds 532 E-value 2033.58
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.348 Statistical Significance 0.5963 Supporting Reference Compounds 1245 E-value 4642.3
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.4 Statistical Significance 0.0151 Supporting Reference Compounds 56 E-value 117.397
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.4 Statistical Significance 0.0798 Supporting Reference Compounds 104 E-value 620.925
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.267 Low confidence Statistical Significance 0.4083 Supporting Reference Compounds 955 E-value 3178.51
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.242 Low confidence Statistical Significance 0.1577 Supporting Reference Compounds 234 E-value 1228.07
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.264 Low confidence Statistical Significance 0.1967 Supporting Reference Compounds 292 E-value 1530.98
Click to view 3D structure	Acetylcholinesterase	P36196	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.7552
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.3 Statistical Significance 0.495 Supporting Reference Compounds 1010 E-value 3853.93
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.3 Statistical Significance 0.3681 Supporting Reference Compounds 519 E-value 2865.4
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.281 Low confidence Statistical Significance 0.1706 Supporting Reference Compounds 192 E-value 1328.03
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.255 Low confidence Statistical Significance 0.3166 Supporting Reference Compounds 593 E-value 2464.94
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.254 Low confidence Statistical Significance 0.2696 Supporting Reference Compounds 406 E-value 2098.66
Click to view 3D structure	Butyrylcholinesterase	Q9N1N9	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.254 Low confidence Statistical Significance 0.03 Supporting Reference Compounds 44 E-value 233.236