ChemFOnt: Showing chemical card for 3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid (CFc000237100)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:11 UTC

Chemfont ID

CFc000237100

Molecule Identification

Common Name

3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid

Definition

tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylate	Generator
3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylate	Generator

Chemical Formula

C₃₃H₅₄O₆

Average Molecular Weight

546.789

Monoisotopic Molecular Weight

546.392039459

IUPAC Name

tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid

Traditional Name

tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCC(CC)CC1=C(CC(CC)CCCC)C(C(O)=O)=C(C(O)=O)C(CC(CC)CCCC)=C1C(O)=O

InChI Identifier

InChI=1S/C33H54O6/c1-7-13-16-22(10-4)19-25-26(20-23(11-5)17-14-8-2)29(32(36)37)30(33(38)39)27(28(25)31(34)35)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3,(H,34,35)(H,36,37)(H,38,39)

InChI Key

XZMCODUOUADFSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	5.44	ALOGPS
logP	11.35	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	2.39	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	159.41 m³·mol⁻¹	ChemAxon
Polarizability	63.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257576

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11427292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21584732

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid (CFc000237100)

MOL for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

3D MOL for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

3D SDF for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

3D-SDF for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

PDB for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

3D PDB for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

SMILES for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

INCHI for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

Structure for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)

3D Structure for CFc000237100 (3,5,6-Tris(2-ethylhexyl)benzene-1,2,4-tricarboxylic acid)