ContaminantDB: Phosphonic acid, P-[[bis(2-hydroxyethyl)amino]methyl]-, diethyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:39:53 UTC

Update Date

2016-11-09 01:14:24 UTC

Accession Number

CHEM011504

Identification

Common Name

Phosphonic acid, P-[[bis(2-hydroxyethyl)amino]methyl]-, diethyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethyl {[bis(2-hydroxyethyl)amino]methyl}phosphonic acid	Generator
Fyrol 6	MeSH
Diethyl N,N-bis(2-hydroxyethyl)aminomethylphosphonate	MeSH

Chemical Formula

C₉H₂₂NO₅P

Average Molecular Mass

255.251 g/mol

Monoisotopic Mass

255.124 g/mol

CAS Registry Number

2781-11-5

IUPAC Name

diethyl {[bis(2-hydroxyethyl)amino]methyl}phosphonate

Traditional Name

fyrol 6

SMILES

CCOP(=O)(CN(CCO)CCO)OCC

InChI Identifier

InChI=1S/C9H22NO5P/c1-3-14-16(13,15-4-2)9-10(5-7-11)6-8-12/h11-12H,3-9H2,1-2H3

InChI Key

CCJKFLLIJCGHMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl alkylphosphonates. Dialkyl alkylphosphonates are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid diesters

Direct Parent

Dialkyl alkylphosphonates

Alternative Parents

Substituents

Dialkyl alkylphosphonate
Phosphonic acid ester
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	44.3 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-0.52	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.61 m³·mol⁻¹	ChemAxon
Polarizability	25.87 Å³	ChemAxon
Number of Rings	0	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	splash10-004j-0290000000-28da38c7523c4126f4cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0h00-2590000000-0b30d498c7ccfdd1a162	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fs-9730000000-d74329bd67da51c1f52a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zg0-0490000000-b984af43249a8f028969	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdi-2890000000-1eb437247b6e8238611e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1900000000-ad91efab0698a61ca093	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

17722

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

Phosphonic acid, P-[[bis(2-hydroxyethyl)amino]methyl]-, diethyl ester (CHEM011504)

Structure for CHEM011504: Phosphonic acid, P-[[bis(2-hydroxyethyl)amino]methyl]-, diethyl ester