ContaminantDB: POLYETHYLENE, OXIDIZED

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:58 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007237

Identification

Common Name

POLYETHYLENE, OXIDIZED

Class

Small Molecule

Description

Polyethylene, oxidized is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-8910000000-46e3e90676e252e8def6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-3942000000-1799f3e290d151d86989	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056s-0390000000-be9bd0708384a53fc53f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pxr-4930000000-63b0e02451f3015f46fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-c9321c1d6ce6b6c87f04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1390000000-85502c7bedeaacc96289	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6930000000-cc3be7ecf8662c41622b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-c29d9999c8738557e224	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056u-0190000000-ebd28dc589191b6ed2e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08j1-6920000000-d2204a18789c8c737e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-090r-9600000000-2d9e769bde36a93fed4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056s-3980000000-0c2cf1b303ed2071a58f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-9400000000-8984ca16427e87acc1e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9200000000-67fba6ab6963250879a4	Spectrum