4-Chlorobutyl 3,4-dimethoxybenzoate (CED0183869)

Record Information

Version

1.0

Creation Date

2026-04-03 10:41:19 UTC

Update Date

2026-08-19 00:55:00 UTC

SynCED ID

CED0183869

Secondary Accession Numbers

CHEM063715

Identification

Common Name

4-Chlorobutyl 3,4-dimethoxybenzoate

Class

Small Molecule

Description

4-Chlorobutyl 3,4-dimethoxybenzoate is an organic compound with the formula C13H17Cl1O4 and an average molecular weight of 272.73 g/mol. 4-Chlorobutyl 3,4-dimethoxybenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₇Cl₁O₄

Average Molecular Mass

272.730 g/mol

Monoisotopic Mass

272.082 g/mol

CAS Registry Number

69788-75-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(=O)OCCCCCl

InChI Identifier

InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3

InChI Key

VDKIZIBOFDIQRW-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
1457.0 Log mg/kg [820:2600]	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	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.458 Applicability Domain 0.458 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.541 Statistical Significance 0.0093 Supporting Reference Compounds 372 E-value 72.3998
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.541 Statistical Significance 0.0122 Supporting Reference Compounds 472 E-value 95.2096
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.541 Statistical Significance 0.009 Supporting Reference Compounds 332 E-value 70.0643
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.541 Statistical Significance 0.0042 Supporting Reference Compounds 172 E-value 32.8524
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.369 Applicability Domain 0.541 Statistical Significance 0.0106 Supporting Reference Compounds 407 E-value 82.598
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.541 Statistical Significance 0.007 Supporting Reference Compounds 242 E-value 54.8837
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.396 Statistical Significance 0.0399 Supporting Reference Compounds 562 E-value 310.774
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.319 Statistical Significance 0.0031 Supporting Reference Compounds 1 E-value 23.8997
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.404 Statistical Significance 0.0014 Supporting Reference Compounds 53 E-value 11.2103
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.375 Statistical Significance 0.0687 Supporting Reference Compounds 782 E-value 535.058
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.315 Statistical Significance 1.40e-04 Supporting Reference Compounds 2 E-value 1.08989
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.368 Statistical Significance 0.0698 Supporting Reference Compounds 955 E-value 543.31
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.404 Statistical Significance 9.30e-04 Supporting Reference Compounds 39 E-value 7.23998
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.396 Statistical Significance 0.0183 Supporting Reference Compounds 241 E-value 142.231
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.388 Statistical Significance 0.0166 Supporting Reference Compounds 126 E-value 129.463
Click to view 3D structure	Renin	P00797	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.368 Statistical Significance 0.0155 Supporting Reference Compounds 59 E-value 120.9
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.373 Statistical Significance 0.0979 Supporting Reference Compounds 967 E-value 762.3
Click to view 3D structure	Phosphodiesterase 4A	O77823	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.311 Statistical Significance 0.0011 Supporting Reference Compounds 9 E-value 8.79696
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.541 Statistical Significance 0.0135 Supporting Reference Compounds 193 E-value 104.863
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.328 Statistical Significance 0.1643 Supporting Reference Compounds 1538 E-value 1279.3
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.328 Statistical Significance 0.0207 Supporting Reference Compounds 425 E-value 161.459
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM10	P87108	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.431 Statistical Significance 0.0018 Supporting Reference Compounds 64 E-value 14.0907
Click to view 3D structure	3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.321 Statistical Significance 0.0075 Supporting Reference Compounds 170 E-value 58.6983
Click to view 3D structure	5-hydroxytryptamine receptor 4	O70528	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.356 Statistical Significance 0.0077 Supporting Reference Compounds 94 E-value 59.7104