1,2-Ethanediol, 1,2-dinitrate (CED0167927)

Record Information

Version

1.0

Creation Date

2016-05-19 04:09:08 UTC

Update Date

2026-08-22 09:43:28 UTC

Accession Number

CHEM013179

Identification

Common Name

1,2-Ethanediol, 1,2-dinitrate

Class

Small Molecule

Description

1,2-Ethanediol, 1,2-dinitrate is an organic compound with the chemical formula C2H4N2O6 and an average molecular weight of 152.06 g/mol. 1,2-Ethanediol, 1,2-dinitrate belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds. This substance is associated with 13 recorded sources of occurrence or release. Within the category of electrical and electronic equipment, it is found in amplifiers, antennas, coils, discharge lamps, and electric switches, among five other items. It is also released from building and construction materials, specifically ceilings. Additionally, the compound is identified in household cleaning and consumer products, such as cigar cigarettes, and is linked to food, food processing, and cookware, specifically in the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Nitrooxy)ethyl nitric acid	Generator
Ethylene glycol dinitrate	MeSH
Nitroglycol	MeSH
Ethylene dinitric acid	Generator

Chemical Formula

C₂H₄N₂O₆

Average Molecular Mass

152.062 g/mol

Monoisotopic Mass

152.007 g/mol

CAS Registry Number

628-96-6

IUPAC Name

2-(nitrooxy)ethyl nitrate

Traditional Name

ethylene glycol dinitrate

SMILES

O=N(=O)OCCON(=O)=O

InChI Identifier

InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2

InChI Key

UQXKXGWGFRWILX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic nitrates

Direct Parent

Alkyl nitrates

Alternative Parents

Substituents

Alkyl nitrate
Organic nitro compound
Organic nitric acid or derivatives
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	1.05 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.64	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	110.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	27.94 m³·mol⁻¹	ChemAxon
Polarizability	10.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0gw4-9200000000-98a77c62ea99dd924cb9	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	splash10-0udi-5900000000-b60a13315438ab981e48	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gvo-9200000000-ec4d5413a19bc4927580	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-1977e5db53f5a7c231e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-d4ac15b2ed66b731cdd3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-3900000000-9acb3d443a5bc70683ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-2c1e0125df8a93e2a685	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
233.0	Log mg/kg	[130:410]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	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	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	80.4961
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6834.77
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	161.148
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	6989.85
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7514.32
Click to view 3D structure	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	O67625	Aquifex aeolicus (strain VF5)	Predicted (SEA)	8.01847
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7266.68
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7179.72
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	135.38
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7426.43
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	7233.59
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	140.907
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	1866.28
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	7505.6
Click to view 3D structure	Neurotensin receptor type 1	P30989	Humans	Predicted (SEA)	6325.56
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	112.648
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	7502.1
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	883.744
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	6475.34
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	7450.95
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	7313.0
Click to view 3D structure	Intestinal-type alkaline phosphatase	P24822	Mus musculus	Predicted (SEA)	5511.1
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	7332.62
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	5808.17
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	7558.69