POLYETHYLENE, OXIDIZED (CED0000797)

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:58 UTC

Update Date

2026-04-17 18:31:20 UTC

Accession Number

CHEM007237

Identification

Common Name

POLYETHYLENE, OXIDIZED

Class

Small Molecule

Description

POLYETHYLENE, OXIDIZED is an organic compound with the formula C12H20O5 and an average molecular weight of 244.28 g/mol. POLYETHYLENE, OXIDIZED belongs to the medium-chain keto acids and derivatives, a subclass of keto acids and derivatives within the organic compounds. This substance is utilized across various industrial applications. Its roles and uses include serving as a viscosity modifier, lubricating agent, thickening agent, binder, and plasticizer. Additionally, it is employed as a hardener, surface modifier, anti-adhesive/cohesive, and as a wetting agent for non-aqueous systems. It is also used as processing aids not otherwise specified. The compound has been identified in two recorded sources. It is found in indoor air via air, dust, and atmospheric transport, and it is associated with building and construction materials, specifically stairs and ramps. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethene, homopolymer, oxidized	HMDB
Oxidized polyethylene	HMDB
Polyethylene, partially oxidized	HMDB
6-Hydroxy-5-methyl-4,11-dioxoundecanoate	HMDB

Chemical Formula

C₁₂H₂₀O₅

Average Molecular Mass

244.284 g/mol

Monoisotopic Mass

244.131 g/mol

CAS Registry Number

68441-17-8

IUPAC Name

6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

Traditional Name

6-hydroxy-5-methyl-4,11-dioxoundecanoic acid

SMILES

CC(C(O)CCCCC=O)C(=O)CCC(O)=O

InChI Identifier

InChI=1S/C12H20O5/c1-9(11(15)6-7-12(16)17)10(14)5-3-2-4-8-13/h8-10,14H,2-7H2,1H3,(H,16,17)

InChI Key

AZUZXOSWBOBCJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Gamma-keto acid
Branched fatty acid
Hydroxy fatty acid
Beta-hydroxy ketone
Fatty acyl
Alpha-hydrogen aldehyde
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Aldehyde
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	2.29 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.69	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.55 m³·mol⁻¹	ChemAxon
Polarizability	26.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udi-8910000000-46e3e90676e252e8def6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00g0-3942000000-1799f3e290d151d86989	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056s-0390000000-be9bd0708384a53fc53f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pxr-4930000000-63b0e02451f3015f46fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9300000000-c9321c1d6ce6b6c87f04	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1390000000-85502c7bedeaacc96289	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-6930000000-cc3be7ecf8662c41622b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9200000000-c29d9999c8738557e224	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-0190000000-ebd28dc589191b6ed2e2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08j1-6920000000-d2204a18789c8c737e80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-090r-9600000000-2d9e769bde36a93fed4d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056s-3980000000-0c2cf1b303ed2071a58f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-9400000000-8984ca16427e87acc1e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9200000000-67fba6ab6963250879a4	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
4161.0	Log mg/kg	[2300:7400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
500	Stairs And Ramps	Building & Construction	Not Available

Pathways

0 pathways

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	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	80.2626
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	78.472
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	54.728
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	1.16774
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	105.174
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	23.3548
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	18.061
Click to view 3D structure	Solute carrier organic anion transporter family member 2A1	Q9EPT5	Mus musculus	Predicted (SEA)	5.44945
Click to view 3D structure	Solute carrier organic anion transporter family member 2B1	Q9JHI3	Rattus norvegicus	Predicted (SEA)	4.7488
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	213.696
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	218.523
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	47.5659
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	4.12601
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	207.235
Click to view 3D structure	Prostacyclin receptor	P43119	Humans	Predicted (SEA)	127.673
Click to view 3D structure	Oxoeicosanoid receptor 1	Q8TDS5	Humans	Predicted (SEA)	7.70707
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	14.8692
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	4.04816
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	8.40772
Click to view 3D structure	Cysteinyl leukotriene receptor 1	Q9Y271	Humans	Predicted (SEA)	48.2665
Click to view 3D structure	Cysteinyl leukotriene receptor 2	Q9NS75	Humans	Predicted (SEA)	6.61718
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	11.0546
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P35408	Humans	Predicted (SEA)	338.956
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	15.8034
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	377.724