Butane-1,2,4-triyl trinitrate (CED0082251)

Record Information

Version

1.0

Creation Date

2026-04-04 20:52:21 UTC

Update Date

2026-08-22 18:32:48 UTC

Accession Number

CHEM081676

Identification

Common Name

Butane-1,2,4-triyl trinitrate

Class

Small Molecule

Description

Butane-1,2,4-triyl trinitrate belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds. This organic oxygen compound has the formula C4H10N3O9 and an average molecular weight of 241.11 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₁₀N₃O₉

Average Molecular Mass

241.112 g/mol

Monoisotopic Mass

244.042 g/mol

CAS Registry Number

6659-60-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[O-][N+](=O)OCCC(CO[N+]([O-])=O)O[N+]([O-])=O

InChI Identifier

InChI=1/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2

InChI Key

RDLIBIDNLZPAQD-UHFFFAOYSA-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

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
678.0	Log mg/kg	[380:1200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
697	Submarines	Marine, shipping & aquaculture	Not Available
699	Mining Or Quarrying	Mining & metal processing	Not Available
735	Explosives	Defense & military infrastructure	Not Available
736	Fuses	Electrical & Electronic Equipment	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)	123.391
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7550.83
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	7307.32
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7601.59
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	6735.36
Click to view 3D structure	Metabotropic glutamate receptor 4	Q68EF4	Mus musculus	Predicted (SEA)	741.28
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	2336.96
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	478.928
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	7648.14
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	7484.81
Click to view 3D structure	Hydroxyacylglutathione hydrolase, mitochondrial	O35952	Rattus norvegicus	Predicted (SEA)	840.46
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7674.45
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	5966.6
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	6457.28
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	7256.95
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	7645.49
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	474.491
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	7482.79
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	7494.0
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7726.85
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7706.84
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	262.663
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	7032.04
Click to view 3D structure	Long-chain fatty acid transport protein 4	Q6P1M0	Humans	Predicted (SEA)	1615.6
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	138.494