Dodecanediperoxoic acid (CED0000167)

Record Information

Version

1.0

Creation Date

2016-05-19 04:14:56 UTC

Update Date

2026-08-18 20:45:33 UTC

Accession Number

CHEM013575

Identification

Common Name

Dodecanediperoxoic acid

Class

Small Molecule

Description

Dodecanediperoxoic acid has the chemical formula C11H17N2NaO3 and an average molecular weight of 248.26 g/mol. Dodecanediperoxoic acid belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. This compound is found in or released from four recorded sources. These include building and construction materials, specifically floors, as well as electrical and electronic equipment, such as antennas and television systems. Additionally, it is associated with food, food processing and cookware, specifically in the preparation of wort.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amytal sodium	Kegg
Sodium 5-ethyl-6-hydroxy-5-(3-methylbutyl)-2-oxo-2,5-dihydropyrimidin-4-olic acid	Generator

Chemical Formula

C₁₁H₁₇N₂NaO₃

Average Molecular Mass

248.258 g/mol

Monoisotopic Mass

248.114 g/mol

CAS Registry Number

66280-55-5

IUPAC Name

sodium 5-ethyl-6-hydroxy-5-(3-methylbutyl)-2-oxo-2,5-dihydropyrimidin-4-olate

Traditional Name

sodium 5-ethyl-6-hydroxy-5-(3-methylbutyl)-2-oxopyrimidin-4-olate

SMILES

[Na+].CCC1(CCC(C)C)C(O)=NC(=O)N=C1[O-]

InChI Identifier

InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1

InChI Key

BNHGKKNINBGEQL-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Barbituric acid derivatives

Alternative Parents

Substituents

Barbiturate
N-acyl urea
Ureide
1,3-diazinane
Dicarboximide
Carbonic acid derivative
Carboxylic acid derivative
Azacycle
Carbene-type 1,3-dipolar compound
Organic 1,3-dipolar compound
Organic alkali metal salt
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic salt
Organic sodium salt
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.24 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.63	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.63	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.2 m³·mol⁻¹	ChemAxon
Polarizability	23.02 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-3290000000-9909b7b6969e3d4dc1b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9530000000-9664f82de25e19b36fc9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-0355cd2cc6571a8fd658	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000w-3590000000-b2c8d9c51c3c84bae2b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-8373b109b701c25f3fe1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9700000000-8df5bb079e6c1d4826a9	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
204.0	Log mg/kg	[110:360]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
497	Floors	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
550	Preparation Of Wort	Food, food processing & cookware	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	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	59.7104
Click to view 3D structure	PH domain leucine-rich repeat-containing protein phosphatase 1	O60346	Humans	Predicted (SEA)	12.3002
Click to view 3D structure	Ribosomal protein S6 kinase alpha-1	Q63531	Rattus norvegicus	Predicted (SEA)	355.148
Click to view 3D structure	Macrophage scavenger receptor types I and II	P21757	Humans	Predicted (SEA)	11.5995
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	6076.75
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	7545.3
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	472.856
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	7335.97
Click to view 3D structure	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	180.844
Click to view 3D structure	DNA-directed RNA polymerase subunit beta	P0A8V2	Escherichia coli (strain K12)	Predicted (SEA)	98.3236
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	P70531	Rattus norvegicus	Predicted (SEA)	132.811
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	150.716
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7385.48
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	7258.19
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	6949.76
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	7205.33
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	7028.46
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7367.26
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	7687.38
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	7267.54
Click to view 3D structure	Palmitoyl-protein thioesterase ABHD10, mitochondrial	Q6PE15	Mus musculus	Predicted (SEA)	967.121
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	7645.03
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	4676.56
Click to view 3D structure	cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	Humans	Predicted (SEA)	7388.75
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	6636.1