tris(oxiranylmethyl) benzene-1,2,4-tricarboxylate (CED0076330)

Record Information

Version

1.0

Creation Date

2016-06-03 12:31:16 UTC

Update Date

2026-08-20 00:04:01 UTC

Accession Number

CHEM044729

Identification

Common Name

tris(oxiranylmethyl) benzene-1,2,4-tricarboxylate

Class

Small Molecule

Description

tris(oxiranylmethyl) benzene-1,2,4-tricarboxylate is an organic compound with the formula C18H18O9 and an average molecular weight of 378.33 g/mol. tris(oxiranylmethyl) benzene-1,2,4-tricarboxylate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is categorized under the superclass of benzenoids. It has been found in or released from two recorded sources: fencing in building and construction, and drinking water in water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₉

Average Molecular Mass

378.333 g/mol

Monoisotopic Mass

378.095 g/mol

CAS Registry Number

7237-83-4

IUPAC Name

1,2,4-tris[(oxiran-2-yl)methyl] benzene-1,2,4-tricarboxylate

Traditional Name

1,2,4-tris(oxiran-2-ylmethyl) benzene-1,2,4-tricarboxylate

SMILES

O=C(OCC1CO1)C1=CC(C(=O)OCC2CO2)=C(C=C1)C(=O)OCC1CO1

InChI Identifier

InChI=1S/C18H18O9/c19-16(25-7-11-4-22-11)10-1-2-14(17(20)26-8-12-5-23-12)15(3-10)18(21)27-9-13-6-24-13/h1-3,11-13H,4-9H2

InChI Key

YNOWBNNLZSSIHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.35 g/L	ALOGPS
logP	0.82	ALOGPS
logP	1.51	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.49 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	88.37 m³·mol⁻¹	ChemAxon
Polarizability	37.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-3029000000-a86f1e705be62b1acbff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9044000000-821039afd29c06c587fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kxr-3390000000-eeb7d3a986ef503c1479	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-0019000000-b82e1c639c8ce617b5a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fs-2095000000-06bd9f674879fa431780	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01bc-3090000000-3e3060508a4a2be5c32e	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
1972.0	Log mg/kg	[1100:3500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
496	Fencing	Building & Construction	Not Available
643	Headwear	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	Anthrax toxin receptor 2	P58335	Humans	Predicted (SEA)	0.934191
Click to view 3D structure	Dipeptidyl peptidase 1	P53634	Humans	Predicted (SEA)	97.7786
Click to view 3D structure	5-hydroxytryptamine receptor 4	O70528	Cavia porcellus	Predicted (SEA)	183.568
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	290.455
Click to view 3D structure	Leukotriene C4 synthase	A6XA80	Cavia porcellus	Predicted (SEA)	1.55698
Click to view 3D structure	Dual specificity protein phosphatase 6	Q64346	Rattus norvegicus	Predicted (SEA)	13.0787
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	729.136
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q13639	Humans	Predicted (SEA)	235.027
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	659.772
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	274.263
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	3.65891
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	90.4608
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	555.766
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1152.25
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	949.138
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	2038.79
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	326.733
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	3431.91
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q62758	Rattus norvegicus	Predicted (SEA)	240.554
Click to view 3D structure	Prostaglandin D2 receptor	P70263	Mus musculus	Predicted (SEA)	74.4239
Click to view 3D structure	5-hydroxytryptamine receptor 3A	P46098	Humans	Predicted (SEA)	821.621
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2851.85
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	669.425
Click to view 3D structure	Protein kinase C eta type	P24723	Humans	Predicted (SEA)	703.134
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	2781.86