Barium 2,4,6-trinitroresorcinolate (CED0067304)

Record Information

Version

1.0

Creation Date

2026-04-05 21:56:00 UTC

Update Date

2026-04-05 21:56:00 UTC

Accession Number

CHEM110256

Identification

Common Name

Barium 2,4,6-trinitroresorcinolate

Class

Small Molecule

Description

Barium 2,4,6-trinitroresorcinolate belongs to the nitrophenols, a subclass of phenols within the organic compounds. It is further classified as a benzenoid with the chemical formula C6H3N3O8.Ba.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Barium styphnic acid	Generator

Chemical Formula

C₆H₃N₃O₈.Ba

Average Molecular Mass

Not Available

Monoisotopic Mass

Not Available

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C6H3N3O8.Ba/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2

InChI Key

ZACISHMWZUXBDS-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metal p-nitrophenoxides. These are para-nitrophenoxide derivatives that are linked to a metal atom.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Metal p-nitrophenoxides

Alternative Parents

Substituents

Metal p-nitrophenoxide
Nitrobenzene
Nitroaromatic compound
Phenoxide
Monocyclic benzene moiety
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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
218.0	Log mg/kg	[120:390]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
735	Explosives	Defense & military infrastructure	Not Available
736	Fuses	Electrical & Electronic Equipment	Not Available
737	Chemical Igniters	Household items	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	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	1.79053
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	0.544945
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	0.934191
Click to view 3D structure	Modulator of drug activity A	Q8X6S1	Escherichia coli O157:H7	Predicted (SEA)	0.233548
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	0.544945
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	8.17417
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	0.467095
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	18.1389
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	158.501
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	796.086
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	767.36
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	1095.1
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	496.834
Click to view 3D structure	Intestinal-type alkaline phosphatase	P24822	Mus musculus	Predicted (SEA)	107.121
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	467.796
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	1088.18
Click to view 3D structure	Glutamate receptor-interacting protein 1	P97879	Rattus norvegicus	Predicted (SEA)	4.9045
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	36.122
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	908.189
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	261.418
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	38.3797
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2809.11
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	324.709
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	1268.55
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	1312.69