5-hydroxy-2,8,9-trioxa-1-borabicyclo[3.3.2]decane-3,7,10-trione (CED0311076)

Record Information

Version

1.0

Creation Date

2026-09-01 09:34:40 UTC

Update Date

2026-09-01 09:34:40 UTC

SynCED ID

CED0311076

Secondary Accession Numbers

CHEM356824

Identification

Common Name

5-hydroxy-2,8,9-trioxa-1-borabicyclo[3.3.2]decane-3,7,10-trione

Class

Small Molecule

Description

5-hydroxy-2,8,9-trioxa-1-borabicyclo[3.3.2]decane-3,7,10-trione is a chemical compound with the formula C6H5BO7. It has an average molecular weight of 199.91 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₅BO₇

Average Molecular Mass

Not Available

Monoisotopic Mass

200.013 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

B12OC(=O)CC(CC(=O)O1)(C(=O)O2)O

InChI Identifier

InChI=1S/C6H5BO7/c8-3-1-6(11)2-4(9)13-7(12-3)14-5(6)10/h11H,1-2H2

InChI Key

ZZNXTYCNZKDUFC-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5533.0 Log mg/kg [3100:9800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.161 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 1 E-value 3.81461
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.5065
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.5065
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.5065
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.5065
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.157 Low confidence Statistical Significance 0.7653 Supporting Reference Compounds 60 E-value 5957.72
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.154 Low confidence Statistical Significance 0.977 Supporting Reference Compounds 407 E-value 7605.64
Click to view 3D structure	UDP-glucose 6-dehydrogenase	O70199	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	UDP-glucose 6-dehydrogenase	P0C0F4	Streptococcus pyogenes	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 1 E-value 5.0602
Click to view 3D structure	Prostaglandin reductase 1	P97584	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0112 Supporting Reference Compounds 1 E-value 87.4247
Click to view 3D structure	Leucine--tRNA ligase, cytoplasmic	P26637	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0325 Supporting Reference Compounds 1 E-value 252.932
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.194 Low confidence Statistical Significance 0.9359 Supporting Reference Compounds 197 E-value 7285.6
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.154 Low confidence Statistical Significance 0.9581 Supporting Reference Compounds 242 E-value 7458.73
Click to view 3D structure	Tubulin--tyrosine ligase	Q8NG68	Humans	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.141 Low confidence Statistical Significance 0.0124 Supporting Reference Compounds 1 E-value 96.2995
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.159 Low confidence Statistical Significance 0.9955 Supporting Reference Compounds 527 E-value 7750.05
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.159 Low confidence Statistical Significance 0.9183 Supporting Reference Compounds 199 E-value 7149.13
Click to view 3D structure	Transcriptional activator protein LuxR	P12746	Aliivibrio fischeri	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.143 Low confidence Statistical Significance 0.2862 Supporting Reference Compounds 9 E-value 2228.2
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.1175 Supporting Reference Compounds 1 E-value 914.651
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.159 Low confidence Statistical Significance 0.9936 Supporting Reference Compounds 427 E-value 7735.41
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.159 Low confidence Statistical Significance 0.8333 Supporting Reference Compounds 107 E-value 6486.86
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 1	Q10472	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0245 Supporting Reference Compounds 1 E-value 190.575
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 14	Q96FL9	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0245 Supporting Reference Compounds 1 E-value 190.575
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 6	Q8NCL4	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0245 Supporting Reference Compounds 1 E-value 190.575
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 10	Q86SR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0245 Supporting Reference Compounds 1 E-value 190.575