Product Name

  • Name

    2,6,7-Trioxa-1-phosphabicyclo2.2.2octane-4-methanol, 1-oxide

  • EINECS
  • CAS No. 5301-78-0
  • Article Data11
  • CAS DataBase
  • Density 1.53 g/cm3
  • Solubility
  • Melting Point 209-212 °C
  • Formula C5H9O5P
  • Boiling Point 270.9 °C at 760 mmHg
  • Molecular Weight 180.097
  • Flash Point 117.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 5301-78-0 (2,6,7-Trioxa-1-phosphabicyclo2.2.2octane-4-methanol, 1-oxide)
  • Hazard Symbols
  • Synonyms Pentaerythritol,cyclic phosphate (1:1) (8CI);Pentaerythritol, cyclic phosphate (7CI);2,6,7-Trioxaphosphobicyclo[2.2.2]octane-4-methanol 1-oxide;4-(Hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane;CN 1137;NH 1197;Pentaerythritol phosphate alcohol;
  • PSA 74.80000
  • LogP 0.15020

Synthetic route

Pentaerythritol
115-77-5

Pentaerythritol

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

Conditions
ConditionsYield
With trichlorophosphate95%
With trichlorophosphate In 1,4-dioxane at 90℃; for 8h; Reflux;94%
With trichlorophosphate In 1,4-dioxane at 80 - 100℃; Reflux;88%
Pentaerythritol
115-77-5

Pentaerythritol

trichlorophosphate
10025-87-3, 12599-09-6, 63736-95-8

trichlorophosphate

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

Conditions
ConditionsYield
In 1,4-dioxane at 20 - 95℃; Inert atmosphere; Reflux; Large scale;85%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

benzene-1,3-dicarbonyl dichloride
99-63-8

benzene-1,3-dicarbonyl dichloride

C18H20O12P2

C18H20O12P2

Conditions
ConditionsYield
With triethylamine In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 6h;95%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C20H32O20P4Si

C20H32O20P4Si

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With tetrachlorosilane In 1,4-dioxane at 20 - 100℃; for 6h; Inert atmosphere; Industrial scale;
Stage #2: With pyridine In 1,4-dioxane for 1h; Temperature; Solvent; Inert atmosphere; Heating; Industrial scale;		94.6%
bis(phenyl) carbonate
102-09-0

bis(phenyl) carbonate

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

carbonic acid bis-(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

carbonic acid bis-(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

Conditions
ConditionsYield
With 1H-imidazole In various solvent(s) at 180 - 210℃; under 10 - 50 Torr; transesterification;94%
dimethyldimethoxysilan
1112-39-6

dimethyldimethoxysilan

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C12H22O10P2Si

C12H22O10P2Si

Conditions
ConditionsYield
In 1,4-dioxane at 100℃; for 8h; Solvent; Temperature; Inert atmosphere;93.6%
Methyltrichlorosilane
75-79-6

Methyltrichlorosilane

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C16H27O15P3Si

C16H27O15P3Si

Conditions
ConditionsYield
In 1,4-dioxane at 30 - 100℃; for 7h; Solvent; Temperature;93.2%
Methyltrimethoxysilan
1185-55-3

Methyltrimethoxysilan

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C16H27O15P3Si

C16H27O15P3Si

Conditions
ConditionsYield
In 1,4-dioxane at 100℃; for 7h; Solvent; Temperature; Inert atmosphere;92.7%
tetraethoxy orthosilicate
78-10-4

tetraethoxy orthosilicate

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C20H32O20P4Si

C20H32O20P4Si

Conditions
ConditionsYield
In 1,4-dioxane at 100℃; Solvent; Inert atmosphere;92.4%
triphenyl phosphite
101-02-0

triphenyl phosphite

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl)-phosphonic acid bis-(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl)-phosphonic acid bis-(1-oxo-2,6,7-trioxa-1λ5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

Conditions
ConditionsYield
With sodium In various solvent(s) at 180 - 210℃; under 10 - 50 Torr; transesterification;92%
chloro-trimethyl-silane
75-77-4

chloro-trimethyl-silane

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C8H17O5PSi

C8H17O5PSi

Conditions
ConditionsYield
In 1,4-dioxane at 50 - 100℃; for 8h; Solvent; Temperature;91.6%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

trichlorophosphate
10025-87-3, 12599-09-6, 63736-95-8

trichlorophosphate

C15H24O16P4

C15H24O16P4

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane; trichlorophosphate With aluminum (III) chloride In acetonitrile at 80 - 85℃; Inert atmosphere; Autoclave;
Stage #2: With hydrogenchloride In water; acetonitrile		90%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

p-toluenesulfonyl chloride
98-59-9

p-toluenesulfonyl chloride

(1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methyl 4-methylbenzenesulfonate
104501-54-4

(1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methyl 4-methylbenzenesulfonate

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With triethylamine In acetone at 25℃; for 0.333333h; Inert atmosphere;
Stage #2: p-toluenesulfonyl chloride In acetone at 25℃; for 8h; Inert atmosphere;		88%
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With triethylamine In acetone at 20℃; for 0.25h; Inert atmosphere;
Stage #2: p-toluenesulfonyl chloride In acetone at 80℃; Inert atmosphere;		80.6%
Tetraisopropoxysilan
1992-48-9

Tetraisopropoxysilan

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C20H32O20P4Si

C20H32O20P4Si

Conditions
ConditionsYield
In 5,5-dimethyl-1,3-cyclohexadiene at 120℃; Solvent; Inert atmosphere;87.5%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

methanesulfonyl chloride
124-63-0

methanesulfonyl chloride

(1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methyl methanesulfonate

(1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methyl methanesulfonate

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With pyridine In tetrahydrofuran at 50℃; for 0.166667h; Inert atmosphere;
Stage #2: methanesulfonyl chloride In tetrahydrofuran at 50℃; for 10h; Inert atmosphere;		86%
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With triethylamine In dichloromethane at 20℃; for 0.25h;
Stage #2: methanesulfonyl chloride In dichloromethane at 20℃;		82.5%
tetrapropoxysilane
682-01-9

tetrapropoxysilane

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C20H32O20P4Si

C20H32O20P4Si

Conditions
ConditionsYield
In diethylene glycol dimethyl ether at 140℃; Solvent; Inert atmosphere;85.7%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

2-(4-fluorophenoxy)acetyl chloride
405-78-7

2-(4-fluorophenoxy)acetyl chloride

C13H14FO7P

C13H14FO7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;84%
perfluoro-1-butanesulfonyl fluoride
2386-60-9

perfluoro-1-butanesulfonyl fluoride

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C9H17O7PS

C9H17O7PS

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With triethylamine In dichloromethane at 35℃; for 0.166667h; Inert atmosphere;
Stage #2: perfluoro-1-butanesulfonyl fluoride In dichloromethane at 35℃; for 8h; Inert atmosphere;		83%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide
35948-25-5

9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide

6-((1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methoxy)dibenzo[c,e][1,2]oxaphosphinine-6-oxide

6-((1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methoxy)dibenzo[c,e][1,2]oxaphosphinine-6-oxide

Conditions
ConditionsYield
With 1-methyl-1H-imidazole In tetrachloromethane; dichloromethane at 15 - 20℃; for 7h; Reflux;82%
With tetrachloromethane In dichloromethane at 15 - 45℃; for 4h; Inert atmosphere; Large scale;76%
With 1-methyl-1H-imidazole; tetrachloromethane In dichloromethane at 45℃; for 7h; Inert atmosphere; Cooling with ice;70%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

1-<2-(trichlorosilyl)ethyl>adamantane
37843-11-1

1-<2-(trichlorosilyl)ethyl>adamantane

C27H43O15P3Si

C27H43O15P3Si

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With aluminum (III) chloride; triethylamine In N,N-dimethyl-formamide at 75℃; Inert atmosphere;
Stage #2: 1-<2-(trichlorosilyl)ethyl>adamantane In N,N-dimethyl-formamide for 23h; Solvent; Reagent/catalyst; Reflux;		81.2%
octane-1-sulfonyl chloride
7795-95-1

octane-1-sulfonyl chloride

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C13H25O7PS

C13H25O7PS

Conditions
ConditionsYield
Stage #1: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With C9H14N2O4P(1+)*CH3O3S(1-) In dichloromethane at 25℃; for 0.166667h; Inert atmosphere;
Stage #2: octane-1-sulfonyl chloride at 28℃; for 6h;		81%
4,4-bis(4-hydroxyphenyl)valeric acid
126-00-1

4,4-bis(4-hydroxyphenyl)valeric acid

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C22H25O8P

C22H25O8P

Conditions
ConditionsYield
With toluene-4-sulfonic acid In acetonitrile at 70℃; for 24h; Inert atmosphere;80.2%
With toluene-4-sulfonic acid In acetonitrile for 24h; Inert atmosphere; Reflux;55%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

2-(2,4-dichlorophenoxy)acetyl chloride
774-74-3

2-(2,4-dichlorophenoxy)acetyl chloride

C13H13Cl2O7P

C13H13Cl2O7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;78%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

2-(2-chloro-4-fluorophenoxy)acetyl chloride
826990-46-9

2-(2-chloro-4-fluorophenoxy)acetyl chloride

C13H13ClFO7P

C13H13ClFO7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;78%
6-Chloro-6H-dibenz<1,2>oxaphosphorin
32186-92-8

6-Chloro-6H-dibenz<1,2>oxaphosphorin

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

6-((1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methoxy)dibenzo[c,e][1,2]oxaphosphinine-6-oxide

6-((1-oxido-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octan-4-yl)methoxy)dibenzo[c,e][1,2]oxaphosphinine-6-oxide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 8h; Inert atmosphere; Large scale;76%
In dichloromethane at 0 - 20℃; Inert atmosphere;60%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

<2-Fluor-phenoxy>-acetylchlorid
2965-17-5

<2-Fluor-phenoxy>-acetylchlorid

C13H14FO7P

C13H14FO7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;73%
2-(4-methylphenoxy)acetyl chloride
15516-47-9

2-(4-methylphenoxy)acetyl chloride

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C14H17O7P

C14H17O7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;71%
2-methyl-4-chlorophenoxyacetyl chloride
6597-79-1

2-methyl-4-chlorophenoxyacetyl chloride

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

C14H16ClO7P

C14H16ClO7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;71%
p-chlorodibenzo[c.e][1,2]oxaphosphorine
22749-43-5

p-chlorodibenzo[c.e][1,2]oxaphosphorine

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

DOPS-PEPA

DOPS-PEPA

Conditions
ConditionsYield
Stage #1: p-chlorodibenzo[c.e][1,2]oxaphosphorine With sulfur In toluene for 5h; Reflux;
Stage #2: 4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane With 1-methyl-1H-imidazole In toluene at 15 - 20℃; for 3h; Reflux;		70%
4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane
5301-78-0

4-(hydroxymethyl)-1-oxido-2,6,7-trioxa-1-phosphabicyclo [2.2.2] octane

Phenoxyacetyl chloride
701-99-5

Phenoxyacetyl chloride

C13H15O7P

C13H15O7P

Conditions
ConditionsYield
With triethylamine In acetonitrile at 0 - 20℃; for 1h;69%

2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide Specification

This chemical is called 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide, and its IUPAC name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methanol. With the molecular formula of C5H9O5P, its molecular weight is 180.10. The CAS registry number of this chemical is 5301-78-0. 

Other characteristics of 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide can be summarised as followings: (1)ACD/LogP: -1.08; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 63.8 Å2; (7)Index of Refraction: 1.502; (8)Molar Refractivity: 34.61 cm3; (9)Molar Volume: 117.1 cm3; (10)Polarizability: 13.72×10-24cm3; (11)Surface Tension: 53.5 dyne/cm; (12)Density: 1.53 g/cm3; (13)Flash Point: 117.6 °C; (14)Enthalpy of Vaporization: 59.11 kJ/mol; (15)Boiling Point: 270.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000872 mmHg at 25°C.

Uses of this chemical: The 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide could react with Carbonic acid diphenyl ester to obtain the Carbonic acid bis-(1-oxo-2,6,7-trioxa-1l5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester. This reaction needs the reagent of Imidazole and the solvent of Various solvent. The yield is 94 %. In addition, this reaction should be taken at the temperature of 180 - 210 °C, Under the pressure 10 - 50 Pa.

The 2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol,1-oxide could react with Carbonic acid diphenyl ester to obtain the Carbonic acid bis-(1-oxo-2,6,7-trioxa-1l5-phospha-bicyclo[2.2.2]oct-4-ylmethyl) ester

You can still convert the following datas into molecular structure:
1.SMILES: O=P12OCC(CO1)(CO2)CO
2.InChI: InChI=1/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2
3.InChIKey: YASRHLDAFCMIPB-UHFFFAOYAQ
4.Std. InChI: InChI=1S/C5H9O5P/c6-1-5-2-8-11(7,9-3-5)10-4-5/h6H,1-4H2
5.Std. InChIKey: YASRHLDAFCMIPB-UHFFFAOYSA-N 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 500mg/kg (500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Science. Vol. 182, Pg. 1135, 1973.
Link to PubMed

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