ChemFOnt: Showing chemical card for Mono-(3-carboxypropyl) phthalate (CFc000042164)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:31 UTC

Chemfont ID

CFc000042164

Molecule Identification

Common Name

Mono-(3-carboxypropyl) phthalate

Definition

Mono-(3-carboxypropyl) phthalate is also known as mono(3-carboxypropyl) phthalic acid. It is a non-specific metabolite of several phthalates, a metabolite of mono-n-butyl phthalate (MnBP), a secondary metabolite of di-n-butyl phthalate (DnBP), a metabolite of mono-n-octyl phthalate (MnOP), and a secondary metabolite of di-n-octyl phthalate (DnOP). It is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Mono(3-carboxypropyl) phthalate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
mono-(3-Carboxypropyl) phthalate	ChEBI
mono-3-Carboxypropyl phthalate	ChEBI
mono-(3-Carboxypropyl) phthalic acid	Generator
mono-3-Carboxypropyl phthalic acid	Generator
mono(3-Carboxypropyl) phthalic acid	Generator

Chemical Formula

C₁₂H₁₂O₆

Average Molecular Weight

252.222

Monoisotopic Molecular Weight

252.063388106

IUPAC Name

2-[(3-carboxypropoxy)carbonyl]benzoic acid

Traditional Name

2-[(3-carboxypropoxy)carbonyl]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCOC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

InChI Key

IYTPMLIWBZMBSL-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
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: HMDB0061748)

Cellular substructure

Cytoplasm (HMDB: HMDB0061748)
Extracellular (HMDB: HMDB0061748)

Source

Exogenous

Exogenous (HMDB: HMDB0061748)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Mono-(3-carboxypropyl) phthalate Exposure (MarkerDB: MDB00029810)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.64	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.88 m³·mol⁻¹	ChemAxon
Polarizability	24.29 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

HMDB0061748

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

53435015

PDB ID

Not Available

ChEBI ID

132872

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mono-(3-carboxypropyl) phthalate (CFc000042164)

MOL for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

3D MOL for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

3D SDF for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

3D-SDF for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

PDB for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

3D PDB for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

SMILES for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

INCHI for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

Structure for CFc000042164 (Mono-(3-carboxypropyl) phthalate)

3D Structure for CFc000042164 (Mono-(3-carboxypropyl) phthalate)