ContaminantDB: ALKANOLAMIDE OF COCONUT OIL FATTY ACIDS AND DIETHANOLAMINE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:05 UTC

Update Date

2016-11-09 01:09:23 UTC

Accession Number

CHEM004635

Identification

Common Name

ALKANOLAMIDE OF COCONUT OIL FATTY ACIDS AND DIETHANOLAMINE

Class

Small Molecule

Description

A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent.

Contaminant Sources

EAFUS Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Bis-(2-hydroxy-ethyl)-amine	ChEBI
Diolamine	ChEBI
H2dEa	ChEBI
N,N-Di(hydroxyethyl)amine	ChEBI
2,2'-Dihydroxydiethylamine	HMDB
2,2'-Iminobis	HMDB
2,2'-Iminobisethanol	HMDB
2,2'-Iminodi-1-ethanol	HMDB
2,2'-Iminodiethanol	HMDB
2,2'Iminobisethanol	HMDB
2-(2-Hydroxyethylamino)ethanol	HMDB
2-[(2-Hydroxyethyl)amino]ethanol	HMDB
Aliphatic amine	HMDB
Bis(2-hydroxyethyl)amine	HMDB
Bis(2-hydroxyethyl)tallow amine oxide	HMDB
Bis(hydroxyethyl)amine	HMDB
Bis-2-hydroxyethylamine	HMDB
DEA	HMDB
Di(2-hydroxyethyl)amine	HMDB
Di(beta-hydroxyethyl)amine	HMDB
Diaethanolamin	HMDB
Diethanolamin	HMDB
Diethylolamine	HMDB
Iminodiethanol	HMDB
N,N'-Iminodiethanol	HMDB
N,N-Bis(2-hydroxyethyl)amine	HMDB
N,N-Diethanolamine	HMDB
Di(β-hydroxyethyl)amine	HMDB
Diethanolamine	HMDB
N,N-Di(2-hydroxyethyl)amine	HMDB

Chemical Formula

C₄H₁₁NO₂

Average Molecular Mass

105.136 g/mol

Monoisotopic Mass

105.079 g/mol

CAS Registry Number

68603-42-9

IUPAC Name

2-[(2-hydroxyethyl)amino]ethan-1-ol

Traditional Name

diethanolamine

SMILES

OCCNCCO

InChI Identifier

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChI Key

ZBCBWPMODOFKDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

1,2-aminoalcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ethanolamines (CHEBI:28123 )

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	466 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	27.28 m³·mol⁻¹	ChemAxon
Polarizability	11.63 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9430000000-79f7d3e25a715793917a	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-001j-1900000000-bd0861145364bd684950	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0159-5940000000-ebe5523dad23d3dc2391	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9430000000-79f7d3e25a715793917a	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-5940000000-ebe5523dad23d3dc2391	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001j-1900000000-bd0861145364bd684950	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05am-9000000000-7eea9eaa21af51853910	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-9800000000-3db6474ab842a5d03fb3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4r-9700000000-6ae8b510d6cd7e4ba8d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0005-9000000000-d0e266aca011203c762a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0005-9000000000-b924f709a47552d0afc1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-0a4i-0900000000-11bfee15df34ebc320e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-05g0-9200000000-39da135b20d99fa34636	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-00dm-9000000000-74add71de850cb4c8e2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0005-9000000000-794a61320b2e8c5a8970	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0007-9000000000-af9eeb72884d4847a0a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0a4i-0900000000-cd466740723ff131d76f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0900000000-a5ca41984423de95ef78	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05g0-9200000000-626e5d5103e3012c611e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00dm-9000000000-74add71de850cb4c8e2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0005-9000000000-794a61320b2e8c5a8970	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0007-9000000000-be35c09bcc6cd8c79f05	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-cd466740723ff131d76f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0abi-9500000000-ee4dbde39d4c97f1cae9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-03k9-9000000000-e03c494989bc56f168ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-122a3a485bc0a1bfded4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-939cd379fb164bb8a094	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2900000000-c1dc229350e5cf19c090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9500000000-b3018e09980645272c12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-ae6bfcca013a433a0a24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-d6387d7e1686e32ad49a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-8900000000-66c6a6cce5f90a2cdb52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000000000-7e1da753c608954b27ee	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fr-9000000000-362b201708dabf55f01b	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum