3,5-Dimethyl-p-anisic acid (CED0192352)

Record Information

Version

1.0

Creation Date

2026-04-03 01:03:22 UTC

Update Date

2026-08-17 23:50:11 UTC

SynCED ID

CED0192352

Secondary Accession Numbers

CHEM059380

Identification

Common Name

3,5-Dimethyl-p-anisic acid

Class

Small Molecule

Description

3,5-Dimethyl-p-anisic acid (C10H12O3) is an organic compound with an average molecular weight of 180.20 g/mol. 3,5-Dimethyl-p-anisic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid. This compound has been identified in indoor air, specifically within air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dimethyl-4-methoxybenzoate	Generator

Chemical Formula

C₁₀H₁₂O₃

Average Molecular Mass

180.203 g/mol

Monoisotopic Mass

180.079 g/mol

CAS Registry Number

21553-46-8

IUPAC Name

4-methoxy-3,5-dimethylbenzoic acid

Traditional Name

4-methoxy-3,5-dimethylbenzoic acid

SMILES

COC1=C(C)C=C(C=C1C)C(O)=O

InChI Identifier

InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)

InChI Key

WXVQURJGDUNJCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoic acid
Phenoxy compound
Anisole
M-xylene
Xylene
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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

Property	Value	Source
Water Solubility	0.94 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.86 m³·mol⁻¹	ChemAxon
Polarizability	19.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2571.0 Log mg/kg [1400:4600]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	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	PubChem

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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.517 Statistical Significance 0.0044 Supporting Reference Compounds 372 E-value 34.6429
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.517 Statistical Significance 0.0057 Supporting Reference Compounds 472 E-value 44.5298
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.517 Statistical Significance 0.0027 Supporting Reference Compounds 242 E-value 20.7079
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.517 Statistical Significance 0.0042 Supporting Reference Compounds 332 E-value 32.541
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.517 Statistical Significance 0.0019 Supporting Reference Compounds 172 E-value 15.1027
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.517 Statistical Significance 0.0052 Supporting Reference Compounds 407 E-value 40.4816
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.517 Statistical Significance 0.0028 Supporting Reference Compounds 151 E-value 22.0313
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.517 Statistical Significance 0.0053 Supporting Reference Compounds 165 E-value 41.2601
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.517 Statistical Significance 9.90e-04 Supporting Reference Compounds 64 E-value 7.70707
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.452 Statistical Significance 0.0067 Supporting Reference Compounds 193 E-value 51.8476
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.407 Statistical Significance 1.70e-04 Supporting Reference Compounds 9 E-value 1.32344
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.393 Statistical Significance 0.0057 Supporting Reference Compounds 70 E-value 44.6855
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.325 Statistical Significance 0.0032 Supporting Reference Compounds 82 E-value 24.7561
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28702	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.325 Statistical Significance 9.00e-04 Supporting Reference Compounds 31 E-value 7.00643
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.4 Statistical Significance 0.0028 Supporting Reference Compounds 108 E-value 21.7199
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.393 Statistical Significance 0.0135 Supporting Reference Compounds 157 E-value 104.941
Click to view 3D structure	D-aspartate oxidase	Q922Z0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.294 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	D-aspartate oxidase	D3ZDM7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.294 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.409 Statistical Significance 0.0887 Supporting Reference Compounds 825 E-value 690.211
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.289 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 1 E-value 20.2408
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P48443	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.302 Statistical Significance 8.10e-04 Supporting Reference Compounds 31 E-value 6.30579
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.342 Statistical Significance 0.0016 Supporting Reference Compounds 35 E-value 12.378
Click to view 3D structure	Lysine-specific demethylase 4C	Q9H3R0	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.342 Statistical Significance 0.0046 Supporting Reference Compounds 72 E-value 36.0442
Click to view 3D structure	Retinoic acid receptor RXR-gamma	P28705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.302 Statistical Significance 7.70e-04 Supporting Reference Compounds 20 E-value 5.99439
Click to view 3D structure	Retinoic acid receptor RXR-beta	P28704	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.302 Statistical Significance 7.60e-04 Supporting Reference Compounds 19 E-value 5.91654