1-o-ethyl 4-o-(oxiran-2-ylmethyl) (z)-but-2-enedioate (CED0314925)

Record Information

Version

1.0

Creation Date

2026-09-01 15:19:59 UTC

Update Date

2026-09-01 15:19:59 UTC

SynCED ID

CED0314925

Secondary Accession Numbers

CHEM360855

Identification

Common Name

1-o-ethyl 4-o-(oxiran-2-ylmethyl) (z)-but-2-enedioate

Class

Small Molecule

Description

1-o-ethyl 4-o-(oxiran-2-ylmethyl) (z)-but-2-enedioate is a compound with the formula C9H12O5. It has an average molecular weight of 200.19 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₂O₅

Average Molecular Mass

Not Available

Monoisotopic Mass

200.068 g/mol

CAS Registry Number

25876-47-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCOC(=O)C=CC(=O)OCC1CO1

InChI Identifier

InChI=1S/C9H12O5/c1-2-12-8(10)3-4-9(11)14-6-7-5-13-7/h3-4,7H,2,5-6H2,1H3/b4-3-

InChI Key

SFUDBXKBPOKIIW-ARJAWSKDSA-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
2274.0 Log mg/kg [1300:4000]	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
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	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	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.291 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 40 E-value 19.1509
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q8K5E0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.291 Low confidence Statistical Significance 2.80e-04 Supporting Reference Compounds 4 E-value 2.17978
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.422 Statistical Significance 0.0307 Supporting Reference Compounds 102 E-value 239.309
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.291 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 30 E-value 17.5161
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.306 Statistical Significance 0.2522 Supporting Reference Compounds 226 E-value 1963.36
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.306 Statistical Significance 0.2526 Supporting Reference Compounds 227 E-value 1966.55
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.217 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 1 E-value 46.2424
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.243 Low confidence Statistical Significance 6.40e-04 Supporting Reference Compounds 2 E-value 4.98235
Click to view 3D structure	Metallo-beta-lactamase VIM-2	D1MEN9	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.216 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.25 Low confidence Statistical Significance 0.3637 Supporting Reference Compounds 372 E-value 2831.61
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.25 Low confidence Statistical Significance 0.2065 Supporting Reference Compounds 172 E-value 1607.51
Click to view 3D structure	Isoleucine--tRNA ligase	P56690	Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.25 Low confidence Statistical Significance 0.5001 Supporting Reference Compounds 385 E-value 3893.32
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.25 Low confidence Statistical Significance 0.298 Supporting Reference Compounds 242 E-value 2320.22
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.237 Low confidence Statistical Significance 0.5545 Supporting Reference Compounds 451 E-value 4316.66
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.22 Low confidence Statistical Significance 0.3574 Supporting Reference Compounds 297 E-value 2782.1
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.237 Low confidence Statistical Significance 0.9062 Supporting Reference Compounds 1245 E-value 7054.77
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.224 Low confidence Statistical Significance 0.4748 Supporting Reference Compounds 297 E-value 3696.36
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.25 Low confidence Statistical Significance 0.2327 Supporting Reference Compounds 109 E-value 1811.86
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.22 Low confidence Statistical Significance 0.6326 Supporting Reference Compounds 527 E-value 4924.9
Click to view 3D structure	Human rhinovirus A protease	Q4U254	Human rhinovirus sp.	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.221 Low confidence Statistical Significance 0.0757 Supporting Reference Compounds 37 E-value 589.63
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.267 Low confidence Statistical Significance 0.3307 Supporting Reference Compounds 167 E-value 2574.63
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.237 Low confidence Statistical Significance 0.935 Supporting Reference Compounds 1538 E-value 7278.98
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.208 Low confidence Statistical Significance 0.2464 Supporting Reference Compounds 151 E-value 1918.13