7-[[(2s)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]heptoxy-methylphosphinic acid (CED0284288)

Record Information

Version

1.0

Creation Date

2026-08-30 15:21:24 UTC

Update Date

2026-08-30 15:21:24 UTC

SynCED ID

CED0284288

Secondary Accession Numbers

CHEM329702

Identification

Common Name

7-[[(2s)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]heptoxy-methylphosphinic acid

Class

Small Molecule

Description

7-[[(2s)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]heptoxy-methylphosphinic acid is a chemical compound with the formula C22H44N3O10P. With an average molecular weight of 541.60 g/mol, 7-[[(2s)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]heptoxy-methylphosphinic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₄₄N₃O₁₀P

Average Molecular Mass

Not Available

Monoisotopic Mass

541.276 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC

InChI Identifier

InChI=1S/C22H44N3O10P/c1-31-15-17-33-21(27)24-13-9-7-11-19(25-22(28)34-18-16-32-2)20(26)23-12-8-5-4-6-10-14-35-36(3,29)30/h19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t19-/m0/s1

InChI Key

WLCZTRVUXYALDD-IBGZPJMESA-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
5357.0 Log mg/kg [3000:9500]	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
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	Not Available
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	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	Toll-like receptor 2	Q9QUN7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.359 Statistical Significance 6.40e-04 Supporting Reference Compounds 2 E-value 4.98235
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Calpain-2 catalytic subunit	Q27971	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.0178 Supporting Reference Compounds 1 E-value 138.805
Click to view 3D structure	Serine protease SplB	Q53781	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0108 Supporting Reference Compounds 1 E-value 83.9993
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.27 Low confidence Statistical Significance 0.0471 Supporting Reference Compounds 129 E-value 367.059
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.27 Low confidence Statistical Significance 0.0584 Supporting Reference Compounds 173 E-value 454.484
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.268 Low confidence Statistical Significance 0.0259 Supporting Reference Compounds 47 E-value 201.318
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.27 Low confidence Statistical Significance 0.0515 Supporting Reference Compounds 141 E-value 400.612
Click to view 3D structure	Proteasome subunit beta type-5	P28074	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.283 Low confidence Statistical Significance 0.0392 Supporting Reference Compounds 72 E-value 305.091
Click to view 3D structure	Neuromedin-B receptor	P28336	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.268 Low confidence Statistical Significance 0.0225 Supporting Reference Compounds 16 E-value 175.083
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.265 Low confidence Statistical Significance 0.0607 Supporting Reference Compounds 167 E-value 472.856
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.27 Low confidence Statistical Significance 0.0282 Supporting Reference Compounds 35 E-value 219.846
Click to view 3D structure	Calpain-2 catalytic subunit	P17655	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.268 Low confidence Statistical Significance 0.0223 Supporting Reference Compounds 17 E-value 173.448
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.254 Low confidence Statistical Significance 0.0074 Supporting Reference Compounds 1 E-value 57.297
Click to view 3D structure	Acetylcholine receptor subunit delta	Q07001	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.254 Low confidence Statistical Significance 0.0144 Supporting Reference Compounds 1 E-value 112.259
Click to view 3D structure	Complement C2	P06681	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 0.0088 Supporting Reference Compounds 1 E-value 68.2738
Click to view 3D structure	Cathepsin B	P07688	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.267 Low confidence Statistical Significance 0.0228 Supporting Reference Compounds 12 E-value 177.263
Click to view 3D structure	Falcipain 2	Q9N6S8	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.25 Low confidence Statistical Significance 0.0269 Supporting Reference Compounds 28 E-value 209.648
Click to view 3D structure	Furin	P09958	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.263 Low confidence Statistical Significance 0.0226 Supporting Reference Compounds 16 E-value 175.784
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.265 Low confidence Statistical Significance 0.0241 Supporting Reference Compounds 12 E-value 188.006
Click to view 3D structure	Chromobox protein homolog 5	P45973	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 0.02 Supporting Reference Compounds 1 E-value 155.621
Click to view 3D structure	Neuroendocrine convertase 2	P16519	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.263 Low confidence Statistical Significance 0.0164 Supporting Reference Compounds 3 E-value 127.595
Click to view 3D structure	Rhodesain	Q95PM0	Trypanosoma brucei rhodesiense	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.25 Low confidence Statistical Significance 0.0243 Supporting Reference Compounds 30 E-value 189.329
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.254 Low confidence Statistical Significance 0.0492 Supporting Reference Compounds 65 E-value 383.174
Click to view 3D structure	NAD-dependent protein deacetylase sirtuin-1	Q96EB6	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.321 Statistical Significance 0.0154 Supporting Reference Compounds 34 E-value 120.121