MCPA-isobutyl (CED0176814)

Record Information

Version

1.0

Creation Date

2026-04-03 15:52:37 UTC

Update Date

2026-04-03 15:52:37 UTC

Accession Number

CHEM065748

Identification

Common Name

MCPA-isobutyl

Class

Small Molecule

Description

MCPA-isobutyl belongs to the phenoxyacetic acid derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the formula C13H17Cl1O3. The compound has an average molecular weight of 256.73 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₇Cl₁O₃

Average Molecular Mass

256.730 g/mol

Monoisotopic Mass

256.087 g/mol

CAS Registry Number

1713-11-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)COC(=O)COC1=C(C)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H17ClO3/c1-9(2)7-17-13(15)8-16-12-5-4-11(14)6-10(12)3/h4-6,9H,7-8H2,1-3H3

InChI Key

VETMCNQKJNFMHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organochloride
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organic oxide
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

Not Available

Spectra

Not Available

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
905.0	Log mg/kg	[510:1600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
596	Acaricides	Agriculture & land management	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	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	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	129.385
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	986.895
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	P35396	Mus musculus	Predicted (SEA)	18.2946
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	164.651
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	1181.75
Click to view 3D structure	Beta-2 adrenergic receptor	P10608	Rattus norvegicus	Predicted (SEA)	11.6774
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	67.106
Click to view 3D structure	HTH-type transcriptional regulator EthR	A0R666	Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)	Predicted (SEA)	7.86277
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	2666.1
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	1932.61
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	792.116
Click to view 3D structure	AP2-associated protein kinase 1	Q2M2I8	Humans	Predicted (SEA)	443.818
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	313.499
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	63.1357
Click to view 3D structure	15-cis-phytoene desaturase	P26294	Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)	Predicted (SEA)	49.1229
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Y5Y4	Humans	Predicted (SEA)	16.9711
Click to view 3D structure	Thromboxane A2 receptor	P21731	Humans	Predicted (SEA)	27.0915
Click to view 3D structure	Prostaglandin E2 receptor EP1 subtype	P34995	Humans	Predicted (SEA)	29.7384
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	70.6871
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	998.416
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	137.56
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	104.474
Click to view 3D structure	Prostaglandin D2 receptor	Q13258	Humans	Predicted (SEA)	25.6902
Click to view 3D structure	Beta-3 adrenergic receptor	P13945	Humans	Predicted (SEA)	46.7874
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	40.5594