ContaminantDB: Bicine

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:38:34 UTC

Update Date

2016-11-09 01:22:15 UTC

Accession Number

CHEM040446

Identification

Common Name

Bicine

Class

Small Molecule

Description

A bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bicine buffer	ChEBI
Bicene	HMDB
Bis(2-hydroxyethyl)glycine	HMDB
Diethanol glycine	HMDB
Diethylolglycine	HMDB
Dihydroxyethylglycine	HMDB
N,N-(2-Dihydroxyethyl)glycine	HMDB
N,N-(2-Hydroxyethyl)glycine	HMDB
N,N-Bis(2-hydroxyethyl)-glycine	HMDB
N,N-Bis(2-hydroxyethyl)glycine	HMDB
N,N-Bis(2-hydroxyethyl)glycine]	HMDB
N,N-Bis(beta-hydroxyethyl)glycine	HMDB
N,N-Bis(hydroxyethyl)glycine	HMDB
N,N-Di(2-hydroxyethyl)glycine	HMDB
N,N-Dihydroxyethyl glycine	HMDB
N,N-Dihydroxyethylglycine	HMDB
N,N-Bis(2-hydroxyethyl)glycine, monosodium salt	MeSH, HMDB
N,N-Bis(2-hydroxyethyl)glycine, sodium salt	MeSH, HMDB
[Bis(2-hydroxyethyl)ammonio]acetic acid	Generator, HMDB
BICINE	MeSH

Chemical Formula

C₆H₁₃NO₄

Average Molecular Mass

163.172 g/mol

Monoisotopic Mass

163.084 g/mol

CAS Registry Number

150-25-4

IUPAC Name

2-[bis(2-hydroxyethyl)amino]acetic acid

Traditional Name

bicine

SMILES

OCCN(CCO)CC(O)=O

InChI Identifier

InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

InChI Key

FSVCELGFZIQNCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
1,2-aminoalcohol
Amino acid
Tertiary aliphatic amine
Tertiary amine
Alkanolamine
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

bicine (CHEBI:40957 )

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	182 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.4	ChemAxon
logS	0.05	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.66 m³·mol⁻¹	ChemAxon
Polarizability	16.3 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 - EI-B (Non-derivatized)	splash10-004i-0590000000-0b4a6e303ad0b7aa8811	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-0950000000-13cea6f57c5544417311	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-0590000000-0b4a6e303ad0b7aa8811	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-0950000000-13cea6f57c5544417311	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-9600000000-86746b520966dd484805	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0200-8493000000-3d4f043062d0b8998353	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0532-9300000000-c414ce9e031fa10ef448	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-a2a8a71f1aaaa7d9405b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9600000000-37e2b06b6659474065bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-b829ead218a786ca2741	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-a3609ecf6bceb64470b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-e8af1a0dec1ad3f74732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0900000000-385f63e584e8574b09e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-2d0c20b213970b82d046	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-9300000000-588050ec6a52f9fe8805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cc0d32efa68c17b83343	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-fad830e28914ea85bdbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-db7eee00ece01cf87949	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fu-0900000000-8ed63f160e4db29ab5c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-74e195c2ad7f60dbae15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-dc89b1df42cb0d7caf8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0900000000-45e73dc2537b1418a63d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v6s-2900000000-1019e45817f15fa6066a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000000000-5f4427e1794afe720f19	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