ContaminantDB: N-dimethylethanolamine phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:58:43 UTC

Update Date

2016-11-09 01:22:39 UTC

Accession Number

CHEM042322

Identification

Common Name

N-dimethylethanolamine phosphate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Dimethylethanolamine phosphoric acid	Generator

Chemical Formula

C₄H₁₀NO₄P

Average Molecular Mass

167.101 g/mol

Monoisotopic Mass

167.035 g/mol

CAS Registry Number

Not Available

IUPAC Name

dimethyl[2-(phosphonatooxy)ethyl]azaniumyl

Traditional Name

dimethyl[2-(phosphonatooxy)ethyl]ammonio

SMILES

C[N+](C)CCOP([O-])([O-])=O

InChI Identifier

InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/q+1/p-2

InChI Key

XNORYOIOVQAIQB-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl phosphates. These are organic compounds containing a phosphate group that is linked to one or more alkyl chains.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Alkyl phosphates

Alternative Parents

Substituents

Alkyl phosphate
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-5441 )

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	19.2 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.9	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.01 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.91 m³·mol⁻¹	ChemAxon
Polarizability	14.53 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

Not Available

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

HMDB0304425

FooDB ID

FDB031036

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

Not Available

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

N-dimethylethanolamine phosphate (CHEM042322)

Structure for CHEM042322: N-dimethylethanolamine phosphate