ContaminantDB: Ethanol, 2,2'-iminobis-, N-coco alkyl derivs., N-oxides

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:08:03 UTC

Update Date

2016-11-09 01:14:43 UTC

Accession Number

CHEM013120

Identification

Common Name

Ethanol, 2,2'-iminobis-, N-coco alkyl derivs., N-oxides

Class

Small Molecule

Description

A non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. It is biosynthesized from aspartic acid and ammonia by asparagine synthetase. (From Concise Encyclopedia Biochemistry and Molecular Biology, 3rd ed)

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2,4-Diamino-4-oxobutanoic acid	ChEBI
(2S)-2-Amino-3-carbamoylpropanoic acid	ChEBI
(S)-2-Amino-3-carbamoylpropanoic acid	ChEBI
(S)-Asparagine	ChEBI
2-Aminosuccinamic acid	ChEBI
alpha-Aminosuccinamic acid	ChEBI
Asn	ChEBI
ASPARAGINE	ChEBI
Aspartamic acid	ChEBI
L-2-Aminosuccinamic acid	ChEBI
L-Asparagin	ChEBI
L-Aspartic acid beta-amide	ChEBI
N	ChEBI
(2S)-2,4-Diamino-4-oxobutanoate	Generator
(2S)-2-Amino-3-carbamoylpropanoate	Generator
(S)-2-Amino-3-carbamoylpropanoate	Generator
2-Aminosuccinamate	Generator
a-Aminosuccinamate	Generator
a-Aminosuccinamic acid	Generator
alpha-Aminosuccinamate	Generator
Α-aminosuccinamate	Generator
Α-aminosuccinamic acid	Generator
Aspartamate	Generator
L-2-Aminosuccinamate	Generator
L-Aspartate b-amide	Generator
L-Aspartate beta-amide	Generator
L-Aspartate β-amide	Generator
L-Aspartic acid b-amide	Generator
L-Aspartic acid β-amide	Generator
(-)-Asparagine	HMDB
(S)-2,4-Diamino-4-oxobutanoate	HMDB
(S)-2,4-Diamino-4-oxobutanoic acid	HMDB
Agedoite	HMDB
alpha Amminosuccinamate	HMDB
alpha Amminosuccinamic acid	HMDB
Altheine	HMDB
Asparagine acid	HMDB
Asparamide	HMDB
Aspartic acid amide	HMDB
Aspartic acid b-amide	HMDB
Aspartic acid beta amide	HMDB
b2,4-(S)-Diamino-4-oxo-utanoate	HMDB
b2,4-(S)-Diamino-4-oxo-utanoic acid	HMDB
Crystal VI	HMDB
L-2,4-Diamino-4-oxobutanoate	HMDB
L-2,4-Diamino-4-oxobutanoic acid	HMDB
L-Aspartamine	HMDB
L-b-Asparagine	HMDB
L-beta-Asparagine	HMDB

Chemical Formula

C₄H₈N₂O₃

Average Molecular Mass

132.118 g/mol

Monoisotopic Mass

132.053 g/mol

CAS Registry Number

61791-47-7

IUPAC Name

(2S)-2-amino-3-carbamoylpropanoic acid

Traditional Name

L-asparagine

SMILES

N[C@@H](CC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

InChI Key

DCXYFEDJOCDNAF-REOHCLBHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Asparagine and derivatives

Alternative Parents

Substituents

Asparagine or derivatives
Alpha-amino acid
L-alpha-amino acid
Fatty amide
Fatty acyl
Fatty acid
Carboxamide group
Amino acid
Primary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aspartate family amino acid (CHEBI:17196 )
proteinogenic amino acid (CHEBI:17196 )
L-alpha-amino acid (CHEBI:17196 )
asparagine (CHEBI:17196 )
Common amino acids (C00152 )

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	168 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.3	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.41 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.35 m³·mol⁻¹	ChemAxon
Polarizability	11.68 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)	splash10-0159-0910000000-bedf57998656ab5ebc16	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-0159-0910000000-4979c4d028d2dc931263	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0159-0910000000-b7ea3fef61f3940cbdda	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)	splash10-00di-9710000000-6d0afcbcc003347e598e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0uxr-0910000000-2be567239bd3229b1ca1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-02t9-0790000000-b8141f48cbebb90f683e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-02t9-1790000000-1d12ed9b4fb2799da766	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-014u-0961000000-65a5c0999f17110c9939	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-00kr-0940000000-0e0e5c7bdbac5ea0e49e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00lr-1920000000-7864dbb1f685e64dd1cf	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-000i-1940000000-964ea25da2789805985a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00lr-0930000000-79a089d9875e092dd7f2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-0910000000-bedf57998656ab5ebc16	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-0910000000-4979c4d028d2dc931263	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-0910000000-b7ea3fef61f3940cbdda	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-QQ (Non-derivatized)	splash10-00di-4931100000-17f149310ce3a0f748d1	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9710000000-6d0afcbcc003347e598e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0uxr-0910000000-2be567239bd3229b1ca1	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-02t9-0790000000-b8141f48cbebb90f683e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-02t9-1790000000-1d12ed9b4fb2799da766	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014u-0961000000-65a5c0999f17110c9939	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00kr-0940000000-0e0e5c7bdbac5ea0e49e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00lr-1920000000-7864dbb1f685e64dd1cf	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-1940000000-964ea25da2789805985a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9100000000-5881591331bd059b7e7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0080-9400000000-e5c7e19f427eea6d71b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-9000000000-afc1214100db1168b095	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00dl-9000000000-57e977cd87e9a86d482b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-6fb96f5aa291359dba29	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-76f11e6fe5657c35d15f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-e944486273dbfde4cae4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-27ad91a86be0c4d86c3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-b8b7a3431b66246ad613	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-03fa294ec740e189dd99	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-000i-9000000000-cee2081406fc25ab6169	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-001i-0900000000-cd79afa0c27f65e54adc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-01q9-0943200000-5a24322ba0ce2f410155	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-0900000000-fc3086cc1bb0c06a4c11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-3900000000-2d74d8232e7523f3b1c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-001i-0900000000-fa61c6fa9a87ce4905bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-01q9-0942200000-757da8b3406485c997b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-014i-9000000000-eac18512f2d22ab7a7ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-03di-0900000000-8df6d5b6cf94bf081c89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-001i-0900000000-18079004a95c252da208	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-001i-0900000000-e6b1f9b4982e6cdc863d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-5900000000-7b9c09b3b6de28972f97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-00dl-9100000000-2ea95ead344d62e230a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9000000000-defacc365589bc4437d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-fd60db4d5e35794c45ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-001i-3900000000-fd0f1034b5c1e40435c0	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum