[(e)-4-[methoxy(methyl)amino]-4-oxobut-2-en-2-yl] dimethyl phosphate (CED0212893)

Record Information

Version

1.0

Creation Date

2026-08-24 17:06:01 UTC

Update Date

2026-08-24 17:06:01 UTC

SynCED ID

CED0212893

Secondary Accession Numbers

CHEM252267

Identification

Common Name

[(e)-4-[methoxy(methyl)amino]-4-oxobut-2-en-2-yl] dimethyl phosphate

Class

Small Molecule

Description

[(e)-4-[methoxy(methyl)amino]-4-oxobut-2-en-2-yl] dimethyl phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. This compound has the chemical formula C8H16NO6P and an average molecular weight of 253.19 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₆NO₆P

Average Molecular Mass

253.190 g/mol

Monoisotopic Mass

253.072 g/mol

CAS Registry Number

25601-84-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H16NO6P/c1-7(6-8(10)9(2)12-3)15-16(11,13-4)14-5/h6H,1-5H3/b7-6+

InChI Key

WEDGYOKZJHBCGP-VOTSOKGWSA-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
1.73 Log mg/kg [1:3.1]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
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
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
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	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	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.205 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 9.809
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.206 Low confidence Statistical Significance 0.0761 Supporting Reference Compounds 19 E-value 592.355
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P9WNS1	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.186 Low confidence Statistical Significance 0.0099 Supporting Reference Compounds 10 E-value 77.3821
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 1 E-value 39.8588
Click to view 3D structure	Transcription factor EB	P19484	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 0.0665 Supporting Reference Compounds 1 E-value 517.775
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.189 Low confidence Statistical Significance 0.8207 Supporting Reference Compounds 407 E-value 6388.77
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.0369
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.186 Low confidence Statistical Significance 0.0215 Supporting Reference Compounds 11 E-value 167.064
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.18 Low confidence Statistical Significance 0.834 Supporting Reference Compounds 182 E-value 6492.55
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.179 Low confidence Statistical Significance 0.8958 Supporting Reference Compounds 372 E-value 6973.42
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.179 Low confidence Statistical Significance 0.8805 Supporting Reference Compounds 332 E-value 6854.47
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.167 Low confidence Statistical Significance 0.9316 Supporting Reference Compounds 472 E-value 7252.82
Click to view 3D structure	Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2	O43314	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.161 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 1 E-value 24.9896
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.17 Low confidence Statistical Significance 0.9301 Supporting Reference Compounds 315 E-value 7241.07
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.167 Low confidence Statistical Significance 0.5297 Supporting Reference Compounds 88 E-value 4123.52
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	W8T2T2	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.186 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 6 E-value 14.9471
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.17 Low confidence Statistical Significance 0.3533 Supporting Reference Compounds 29 E-value 2750.18
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	A0QVH7	Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.186 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 4 E-value 13.4679
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.179 Low confidence Statistical Significance 0.9591 Supporting Reference Compounds 400 E-value 7466.6
Click to view 3D structure	Retinoic acid receptor alpha	P11416	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.155 Low confidence Statistical Significance 0.1037 Supporting Reference Compounds 16 E-value 807.219
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic	Q8IKG4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.186 Low confidence Statistical Significance 0.0528 Supporting Reference Compounds 8 E-value 411.122
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.167 Low confidence Statistical Significance 0.9963 Supporting Reference Compounds 1245 E-value 7755.81
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating	P00349	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.154 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 2 E-value 31.1397
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.173 Low confidence Statistical Significance 0.9148 Supporting Reference Compounds 136 E-value 7122.04
Click to view 3D structure	Retinoic acid receptor gamma	P18911	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.155 Low confidence Statistical Significance 0.1237 Supporting Reference Compounds 14 E-value 963.151