ContaminantDB: Ethanol, 2,2',2''-nitrilotris-, phosphate (salt)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:55:15 UTC

Update Date

2016-11-09 01:13:53 UTC

Accession Number

CHEM008928

Identification

Common Name

Ethanol, 2,2',2''-nitrilotris-, phosphate (salt)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[Bis(2-hydroxyethyl)amino]ethan-1-ol; phosphate	Generator
Triethanolamine sulfate (2:1)	MeSH
Triethanolamine copper salt	MeSH
Trolamine	MeSH
Triethanolamine hydrochloride	MeSH
Triethanolamine iodohydrate	MeSH
Triethanolamine sulfate	MeSH
Triethanolamine sulfite (1:1)	MeSH
Triethanolamine citrate	MeSH
Triethanolamine titanium salt	MeSH
Triethanolamine	MeSH
Triethanolamine acetate	MeSH
2,2',2''-Nitrilotriethanol	MeSH
Triethanolamine citrate (1:1)	MeSH
Triethanolamine maleate	MeSH
Triethanolamine phosphate	MeSH
Triethanolamine tartrate (1:1), (R-(r,r))-isomer	MeSH
Triethanolammonium chloride	MeSH
Triethanolamine phosphoric acid	Generator

Chemical Formula

C₆H₁₈NO₇P

Average Molecular Mass

247.184 g/mol

Monoisotopic Mass

247.082 g/mol

CAS Registry Number

10017-56-8

IUPAC Name

2-[bis(2-hydroxyethyl)amino]ethan-1-ol; phosphoric acid

Traditional Name

phosphoric acid; triethanolamine

SMILES

OP(O)(O)=O.OCCN(CCO)CCO

InChI Identifier

InChI=1S/C6H15NO3.H3O4P/c8-4-1-7(2-5-9)3-6-10;1-5(2,3)4/h8-10H,1-6H2;(H3,1,2,3,4)

InChI Key

NHFDKKSSQWCEES-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic phosphoric acids and derivatives

Alternative Parents

Substituents

Organic phosphoric acid derivative
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen 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	497 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	0.52	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	8.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.86 m³·mol⁻¹	ChemAxon
Polarizability	16.38 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	splash10-0002-0090000000-a84fda6dbb9b3af94c1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-a84fda6dbb9b3af94c1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0090000000-a84fda6dbb9b3af94c1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-ed33247a4a17f6fdd6c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-ed33247a4a17f6fdd6c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-ed33247a4a17f6fdd6c4	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

61430

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

Ethanol, 2,2',2''-nitrilotris-, phosphate (salt) (CHEM008928)

Structure for CHEM008928: Ethanol, 2,2',2''-nitrilotris-, phosphate (salt)