ChemFOnt: Showing chemical card for 2-(Phosphonomethyl)pentanedioic acid (CFc000224491)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:01 UTC

Chemfont ID

CFc000224491

Molecule Identification

Common Name

2-(Phosphonomethyl)pentanedioic acid

Definition

2-(Phosphonomethyl)pentanedioic acid, also known as 2-pmpa CPD, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on 2-(Phosphonomethyl)pentanedioic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Phosphonomethyl)pentanedioate	Generator
2-PMPA CPD	HMDB

Chemical Formula

C₆H₁₁O₇P

Average Molecular Weight

226.121

Monoisotopic Molecular Weight

226.024239692

IUPAC Name

2-(phosphonomethyl)pentanedioic acid

Traditional Name

2-(phosphonomethyl)pentanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(CP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)

InChI Key

ISEYJGQFXSTPMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acid
Dicarboxylic acid or derivatives
Organophosphonic acid derivative
Organophosphonic acid
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	22.8 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.53 m³·mol⁻¹	ChemAxon
Polarizability	18.41 Å³	ChemAxon
Number of Rings	0	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

HMDB0244955

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8306269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10130754

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(Phosphonomethyl)pentanedioic acid (CFc000224491)

MOL for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

3D MOL for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

3D SDF for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

3D-SDF for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

PDB for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

3D PDB for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

SMILES for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

INCHI for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

Structure for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)

3D Structure for CFc000224491 (2-(Phosphonomethyl)pentanedioic acid)