Octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate (CED0265332)

Record Information

Version

1.0

Creation Date

2026-08-29 11:29:56 UTC

Update Date

2026-08-29 11:29:56 UTC

SynCED ID

CED0265332

Secondary Accession Numbers

CHEM310331

Identification

Common Name

Octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate

Class

Small Molecule

Description

Octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate is a chemical compound with the formula C18H27ClO3. It has an average molecular weight of 326.90 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₇ClO₃

Average Molecular Mass

Not Available

Monoisotopic Mass

326.165 g/mol

CAS Registry Number

200072-89-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCC(C)OC(=O)C(C)OC1=C(C=C(C=C1)Cl)C

InChI Identifier

InChI=1S/C18H27ClO3/c1-5-6-7-8-9-14(3)21-18(20)15(4)22-17-11-10-16(19)12-13(17)2/h10-12,14-15H,5-9H2,1-4H3

InChI Key

FZXUXQSWWHWPNU-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
971.0 Log mg/kg [550:1700]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
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	Not Available
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	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
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	Not Available
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	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Glycerol-3-phosphate acyltransferase 1, mitochondrial	Q61586	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.284 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.18621
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.299 Low confidence Statistical Significance 0.2438 Supporting Reference Compounds 1245 E-value 1898.12
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.299 Low confidence Statistical Significance 0.1398 Supporting Reference Compounds 825 E-value 1088.57
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.325 Statistical Significance 0.0398 Supporting Reference Compounds 192 E-value 309.529
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.299 Low confidence Statistical Significance 0.3322 Supporting Reference Compounds 1538 E-value 2586.31
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.325 Statistical Significance 0.022 Supporting Reference Compounds 89 E-value 170.957
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.0093 Supporting Reference Compounds 1 E-value 72.789
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.299 Low confidence Statistical Significance 0.0549 Supporting Reference Compounds 305 E-value 427.704
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.266 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.5458
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.266 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.5458
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.271 Low confidence Statistical Significance 0.2587 Supporting Reference Compounds 793 E-value 2013.88
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Y5Y4	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.296 Low confidence Statistical Significance 0.0137 Supporting Reference Compounds 61 E-value 106.731
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.258 Low confidence Statistical Significance 0.0076 Supporting Reference Compounds 1 E-value 58.9319
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.299 Low confidence Statistical Significance 0.021 Supporting Reference Compounds 150 E-value 163.561
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.271 Low confidence Statistical Significance 0.3913 Supporting Reference Compounds 1130 E-value 3046.55
Click to view 3D structure	Prostaglandin D2 receptor	Q13258	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.296 Low confidence Statistical Significance 0.0209 Supporting Reference Compounds 81 E-value 162.861
Click to view 3D structure	DNA polymerase iota	Q6R3M4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.266 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 2 E-value 17.9053
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.267 Low confidence Statistical Significance 0.0738 Supporting Reference Compounds 201 E-value 574.294
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.267 Low confidence Statistical Significance 0.0355 Supporting Reference Compounds 106 E-value 276.131
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.271 Low confidence Statistical Significance 0.0658 Supporting Reference Compounds 127 E-value 512.17
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.268 Low confidence Statistical Significance 0.0548 Supporting Reference Compounds 182 E-value 426.302
Click to view 3D structure	Prostaglandin E2 receptor EP1 subtype	P34995	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.269 Low confidence Statistical Significance 0.0292 Supporting Reference Compounds 78 E-value 227.398
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.268 Low confidence Statistical Significance 0.0206 Supporting Reference Compounds 69 E-value 160.447
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 1 E-value 22.0313
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7793