ChemFOnt: Showing chemical card for Pinacolyl methylphosphonic acid (CFc000236082)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:18 UTC

Chemfont ID

CFc000236082

Molecule Identification

Common Name

Pinacolyl methylphosphonic acid

Definition

[(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinic acid belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review very few articles have been published on [(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,3-Dimethylbutan-2-yl)oxy](methyl)phosphinate	Generator
Pinacolyl methylphosphonate	Generator
PMPA (soman metabolite)	MeSH

Chemical Formula

C₇H₁₇O₃P

Average Molecular Weight

180.184

Monoisotopic Molecular Weight

180.091531405

IUPAC Name

[(3,3-dimethylbutan-2-yl)oxy](methyl)phosphinic acid

Traditional Name

(3,3-dimethylbutan-2-yl)oxy(methyl)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(OP(C)(O)=O)C(C)(C)C

InChI Identifier

InChI=1S/C7H17O3P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3,(H,8,9)

InChI Key

BLALDUPQYCGKAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid esters

Direct Parent

Phosphonic acid esters

Alternative Parents

Substituents

Phosphonic acid ester
Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
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	13 g/L	ALOGPS
logP	0.92	ALOGPS
logP	1.41	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.22 m³·mol⁻¹	ChemAxon
Polarizability	18.17 Å³	ChemAxon
Number of Rings	0	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

HMDB0256558

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11531

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 Pinacolyl methylphosphonic acid (CFc000236082)

MOL for CFc000236082 (Pinacolyl methylphosphonic acid)

3D MOL for CFc000236082 (Pinacolyl methylphosphonic acid)

3D SDF for CFc000236082 (Pinacolyl methylphosphonic acid)

3D-SDF for CFc000236082 (Pinacolyl methylphosphonic acid)

PDB for CFc000236082 (Pinacolyl methylphosphonic acid)

3D PDB for CFc000236082 (Pinacolyl methylphosphonic acid)

SMILES for CFc000236082 (Pinacolyl methylphosphonic acid)

INCHI for CFc000236082 (Pinacolyl methylphosphonic acid)

Structure for CFc000236082 (Pinacolyl methylphosphonic acid)

3D Structure for CFc000236082 (Pinacolyl methylphosphonic acid)