Barium 2-hydroxypropane-1,2,3-tricarboxylate (3/2) (CED0051892)

Record Information

Version

1.0

Creation Date

2026-04-05 18:16:42 UTC

Update Date

2026-04-05 18:16:42 UTC

Accession Number

CHEM105792

Identification

Common Name

Barium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)

Class

Small Molecule

Description

Barium 2-hydroxypropane-1,2,3-tricarboxylate (3/2) is a chemical compound with the formula C12H10Ba3O14. Barium 2-hydroxypropane-1,2,3-tricarboxylate (3/2) belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 790.18 g/mol, Barium 2-hydroxypropane-1,2,3-tricarboxylate (3/2) is a heavy molecule. This compound is associated with two recorded sources. It is found in or released from electrical and electronic equipment, specifically antennas, as well as food, food processing and cookware, where it is used in the treatment of hops.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₀Ba₃O₁₄

Average Molecular Mass

790.179 g/mol

Monoisotopic Mass

791.723 g/mol

CAS Registry Number

97403-84-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Ba++].[Ba++].[Ba++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

InChI Identifier

InChI=1/2C6H8O7.3Ba/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

InChI Key

PAVWOHWZXOQYDB-UHFFFAOYSA-H

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
3104.0	Log mg/kg	[1700:5500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
661	Umbrellas	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	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	1480.77
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	1705.13
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	1381.75
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	5478.25
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	37.2119
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	55.8957
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	631.746
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	64.0699
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase 1	O35760	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	Farnesyl pyrophosphate synthase	P05369	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	74.1125
Click to view 3D structure	3-dehydroquinate dehydratase	P15474	Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)	Predicted (SEA)	8.71911
Click to view 3D structure	Solute carrier family 13 member 2	Q13183	Humans	Predicted (SEA)	493.486
Click to view 3D structure	Na(+)/citrate cotransporter	Q8CJ44	Rattus norvegicus	Predicted (SEA)	493.486
Click to view 3D structure	Na(+)/citrate cotransporter	Q67BT3	Mus musculus	Predicted (SEA)	493.486
Click to view 3D structure	Perilipin-1	O60240	Humans	Predicted (SEA)	4168.75
Click to view 3D structure	3-dehydroquinate dehydratase	Q48255	Helicobacter pylori (strain ATCC 700392 / 26695)	Predicted (SEA)	4.28171
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	69.5194
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	36.8227
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	4.98235
Click to view 3D structure	ATP-citrate synthase	P16638	Rattus norvegicus	Predicted (SEA)	16.8933
Click to view 3D structure	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	55.6622
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	5531.97
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	2522.78