ChemFOnt: Showing chemical card for Pyrrole-2,3,5-tricarboxylic acid (CFc000236519)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:06 UTC

Chemfont ID

CFc000236519

Molecule Identification

Common Name

Pyrrole-2,3,5-tricarboxylic acid

Definition

1H-pyrrole-2,3,5-tricarboxylic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 1H-pyrrole-2,3,5-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1H-Pyrrole-2,3,5-tricarboxylate	Generator
Pyrrole-2,3,5-tricarboxylate	Generator
2,3,5-PTCA	MeSH

Chemical Formula

C₇H₅NO₆

Average Molecular Weight

199.118

Monoisotopic Molecular Weight

199.011686885

IUPAC Name

1H-pyrrole-2,3,5-tricarboxylic acid

Traditional Name

1H-pyrrole-2,3,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(C(O)=O)=C(N1)C(O)=O

InChI Identifier

InChI=1S/C7H5NO6/c9-5(10)2-1-3(6(11)12)8-4(2)7(13)14/h1,8H,(H,9,10)(H,11,12)(H,13,14)

InChI Key

UGSAVTSXHXRENH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Pyrrole-2-carboxylic acid
Pyrrole-3-carboxylic acid
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-2-carboxylic acid or derivatives
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.39 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.13	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	42.34 m³·mol⁻¹	ChemAxon
Polarizability	16.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256995

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

132974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pyrrole-2,3,5-tricarboxylic acid (CFc000236519)

MOL for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

3D MOL for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

3D SDF for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

3D-SDF for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

PDB for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

3D PDB for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

SMILES for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

INCHI for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

Structure for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)

3D Structure for CFc000236519 (Pyrrole-2,3,5-tricarboxylic acid)