(2,3,4-trimethylphenyl) n-methylcarbamate (CED0233407)

Record Information

Version

1.0

Creation Date

2026-08-27 16:43:12 UTC

Update Date

2026-08-27 16:43:12 UTC

SynCED ID

CED0233407

Secondary Accession Numbers

CHEM277330

Identification

Common Name

(2,3,4-trimethylphenyl) n-methylcarbamate

Class

Small Molecule

Description

(2,3,4-trimethylphenyl) n-methylcarbamate belongs to the phenyl methylcarbamates, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C11H15NO2 and an average molecular weight of 193.24 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Mass

Not Available

Monoisotopic Mass

193.110 g/mol

CAS Registry Number

3971-89-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C(C(=C(C=C1)OC(=O)NC)C)C

InChI Identifier

InChI=1S/C11H15NO2/c1-7-5-6-10(9(3)8(7)2)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)

InChI Key

QDTDXNJDLXKLLJ-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
188.0 Log mg/kg [100:330]	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
CEDs000598	Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Acetylcholinesterase	K4JQ36	Laodelphax striatella	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.459 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Ace-orthologous acetylcholinesterase	Q9NJH6	Nephotettix cincticeps	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.459 Statistical Significance 2.00e-05 Supporting Reference Compounds 4 E-value 0.155698
Click to view 3D structure	Acetylcholinesterase	P36196	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 1 E-value 3.81461
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.6533
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.459 Statistical Significance 0.0573 Supporting Reference Compounds 206 E-value 446.154
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.333 Statistical Significance 0.1057 Supporting Reference Compounds 406 E-value 822.633
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.31 Statistical Significance 0.0704 Supporting Reference Compounds 201 E-value 548.292
Click to view 3D structure	Acetylcholinesterase	P23795	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.459 Statistical Significance 0.0092 Supporting Reference Compounds 50 E-value 71.777
Click to view 3D structure	Bis(5'-adenosyl)-triphosphatase	P49789	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.4318
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.31 Statistical Significance 0.0644 Supporting Reference Compounds 136 E-value 501.115
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.31 Statistical Significance 0.0512 Supporting Reference Compounds 57 E-value 398.822
Click to view 3D structure	Acetylcholinesterase	Q7YWJ9	Musca domestica	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.459 Statistical Significance 4.00e-05 Supporting Reference Compounds 5 E-value 0.311397
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.0938 Supporting Reference Compounds 106 E-value 730.07
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.273 Low confidence Statistical Significance 0.211 Supporting Reference Compounds 234 E-value 1642.39
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.31 Statistical Significance 0.0657 Supporting Reference Compounds 40 E-value 511.158
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.256 Low confidence Statistical Significance 0.2992 Supporting Reference Compounds 472 E-value 2329.48
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.256 Low confidence Statistical Significance 0.2618 Supporting Reference Compounds 407 E-value 2037.86
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.25 Low confidence Statistical Significance 0.0335 Supporting Reference Compounds 55 E-value 261.028
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.256 Low confidence Statistical Significance 0.2685 Supporting Reference Compounds 372 E-value 2089.94
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.256 Low confidence Statistical Significance 0.1903 Supporting Reference Compounds 242 E-value 1481.63
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.256 Low confidence Statistical Significance 0.2462 Supporting Reference Compounds 332 E-value 1916.88
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.324 Statistical Significance 0.127 Supporting Reference Compounds 117 E-value 988.919
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.256 Low confidence Statistical Significance 0.1559 Supporting Reference Compounds 172 E-value 1213.51
Click to view 3D structure	Nuclear receptor subfamily 4immunitygroup A member 1	P22736	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.0317 Supporting Reference Compounds 39 E-value 247.171
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.239 Low confidence Statistical Significance 0.2568 Supporting Reference Compounds 343 E-value 1999.56