ContaminantDB: 2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol, 1-oxide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:41:19 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044922

Identification

Common Name

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

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylate	Generator

Chemical Formula

C₅H₇O₅P

Average Molecular Mass

178.080 g/mol

Monoisotopic Mass

178.003 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylic acid

Traditional Name

2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxylic acid

SMILES

OC(=O)C12COP(OC1)OC2

InChI Identifier

InChI=1S/C5H7O5P/c6-4(7)5-1-8-11(9-2-5)10-3-5/h1-3H2,(H,6,7)

InChI Key

RPPAGRRAPYETIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylphosphites. These are organic compounds containing a phosphorous acid, which is tri-esterified with alkyl groups.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Trialkylphosphites

Sub Class

Not Available

Direct Parent

Trialkylphosphites

Alternative Parents

Substituents

Trialkylphosphite
Organic phosphite
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	560 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-0.052	ChemAxon
logS	0.5	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	3.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.86 m³·mol⁻¹	ChemAxon
Polarizability	13.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01u0-0900000000-74c46a8568f4bbf082e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0900000000-51fe692d597bbd86e969	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-bbd23914bb3f810e52e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-59b388910db64629fd72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-879d6ff774bf0def526a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-0900000000-f450d49e6c8091beecca	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

20231749

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol, 1-oxide (CHEM044922)

Structure for CHEM044922: 2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-methanol, 1-oxide