ChemFOnt: Showing chemical card for Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester (CFc000225145)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:16 UTC

Chemfont ID

CFc000225145

Molecule Identification

Common Name

Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester

Definition

Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester, also known as butyroyloxymethyl diethylphosphate or diethoxyphosphoryloxymethyl butanoate, belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. Based on a literature review very few articles have been published on Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butanoate, [(diethoxyphosphinyl)oxy]methyl ester	Generator
Diethoxyphosphoryloxymethyl butanoate	HMDB
Butyroyloxymethyl diethylphosphate	HMDB
Butyroyloxymethyl-diethyl phosphate	HMDB
AN-7 diethylphosphate	HMDB
AN-7 phosphate CPD	HMDB

Chemical Formula

C₉H₁₉O₆P

Average Molecular Weight

254.219

Monoisotopic Molecular Weight

254.09192533

IUPAC Name

[(diethoxyphosphoryl)oxy]methyl butanoate

Traditional Name

[(diethoxyphosphoryl)oxy]methyl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCOP(=O)(OCC)OCC

InChI Identifier

InChI=1S/C9H19O6P/c1-4-7-9(10)12-8-15-16(11,13-5-2)14-6-3/h4-8H2,1-3H3

InChI Key

UGIGKLCVADLBRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Trialkyl phosphates

Alternative Parents

Substituents

Trialkyl phosphate
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	14.6 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.83	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	57.08 m³·mol⁻¹	ChemAxon
Polarizability	24.93 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

HMDB0245609

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8013655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9837935

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester (CFc000225145)

MOL for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

3D MOL for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

3D SDF for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

3D-SDF for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

PDB for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

3D PDB for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

SMILES for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

INCHI for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

Structure for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)

3D Structure for CFc000225145 (Butanoic acid, [(diethoxyphosphinyl)oxy]methyl ester)