ChemFOnt: Showing chemical card for Mono-(2-ethyl-5-oxohexyl) phthalate (CFc000075056)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:16 UTC

Chemfont ID

CFc000075056

Molecule Identification

Common Name

Mono-(2-ethyl-5-oxohexyl) phthalate

Definition

Mono-(2-ethyl-5-oxohexyl) phthalate, also known as 2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid, mono(2-Ethyl-5-oxohexyl) phthalate or phthalate mono(2-ethyl-5-oxohexyl) ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Mono-(2-ethyl-5-oxohexyl) phthalate is considered to be practically insoluble (in water) and acidic. (ChemoSummarizer). Mono-(2-ethyl-5-oxohexyl) phthalate is a metabolite of mono(2-ethylhexyl) phthalate (MEHP) and a secondary metabolite of di(2-ethylhexyl) phthalate (DEHP).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-oxohexyl) ester	ChEBI
mono(2-Ethyl-5-oxohexyl) 1,2-benzenedicarboxylate	ChEBI
Phthalic acid mono(2-ethyl-5-oxohexyl) ester	ChEBI
1,2-Benzenedicarboxylate, mono(2-ethyl-5-oxohexyl) ester	Generator
mono(2-Ethyl-5-oxohexyl) 1,2-benzenedicarboxylic acid	Generator
Phthalate mono(2-ethyl-5-oxohexyl) ester	Generator
mono(2-Ethyl-5-oxohexyl) phthalic acid	Generator
ME(O)HP	MeSH, HMDB
MEOHP CPD	MeSH, HMDB
mono(2-Ethyl-5-oxohexyl) phthalate	MeSH, HMDB
mono(2-Ethyl-5-oxohexyl)phthalate	MeSH, HMDB
mono-(2-Ethyl-5-oxohexyl) phthalic acid	Generator

Chemical Formula

C₁₆H₂₀O₅

Average Molecular Weight

292.331

Monoisotopic Molecular Weight

292.131073744

IUPAC Name

2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid

Traditional Name

2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

InChI Key

HCWNFKHKKHNSSL-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
Benzoic acid
Benzoyl
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (HMDB: HMDB0094645)

Cellular substructure

Membrane (HMDB: HMDB0094645)

Organelle

Peroxisome (HMDB: HMDB0094645)

Source

Exogenous

Exogenous (HMDB: HMDB0094645)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0094645)

Role

Industrial application

Pharmaceutical industry

Biomarker

Mono-(2-ethyl-5-oxohexyl) phthalate Exposure (MarkerDB: MDB00029809)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	2.67	ALOGPS
logP	3.22	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.1 m³·mol⁻¹	ChemAxon
Polarizability	30.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0094645

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119096

PDB ID

Not Available

ChEBI ID

132606

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mono-(2-ethyl-5-oxohexyl) phthalate (CFc000075056)

MOL for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D MOL for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D SDF for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D-SDF for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

PDB for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D PDB for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

SMILES for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

INCHI for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

Structure for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)

3D Structure for CFc000075056 (Mono-(2-ethyl-5-oxohexyl) phthalate)