ContaminantDB: Methylimidazoleacetic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:09:19 UTC

Update Date

2016-11-09 01:17:20 UTC

Accession Number

CHEM021656

Identification

Common Name

Methylimidazoleacetic acid

Class

Small Molecule

Description

A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Methyl-imidazoleacetic acid	ChEBI
1-Methylimidazole-4-acetate	ChEBI
Methylimidazoleacetate	ChEBI
tele-Methylimidazoleacetic acid	ChEBI
1-Methyl-4-imidazoleacetic acid	Kegg
1,4-Methyl-imidazoleacetate	Generator
1-Methylimidazole-4-acetic acid	Generator
tele-Methylimidazoleacetate	Generator
1-Methyl-4-imidazoleacetate	Generator
1,4-Methylimidazoleacetate	HMDB
1-Methyl-1H-imidazole-4-acetate	HMDB
1-Methyl-1H-imidazole-4-acetic acid	HMDB
Methylimidazole acetate	HMDB
MIAA	HMDB
N Tau-methylimidazoleacetic acid	HMDB
Methylimidazoleacetic acid, hydrochloride	MeSH, HMDB

Chemical Formula

C₆H₈N₂O₂

Average Molecular Mass

140.140 g/mol

Monoisotopic Mass

140.059 g/mol

CAS Registry Number

2625-49-2

IUPAC Name

2-(1-methyl-1H-imidazol-4-yl)acetic acid

Traditional Name

methylimidazoleacetic acid

SMILES

CN1C=NC(CC(O)=O)=C1

InChI Identifier

InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

InChI Key

ZHCKPJGJQOPTLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
N-substituted imidazole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazolyl carboxylic acid (CHEBI:1606 )

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	5.88 g/L	ALOGPS
logP	-0.22	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.85 m³·mol⁻¹	ChemAxon
Polarizability	13.69 Å³	ChemAxon
Number of Rings	1	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-MS (1 TMS)	splash10-00kb-3900000000-50b4d0d53d911c99c819	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00kb-3900000000-50b4d0d53d911c99c819	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9400000000-0a1d81849f89413aebc8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0072-9200000000-be88458ee3e0fbac72bf	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)	splash10-0005-9600000000-bfb5120a71bcb59d0595	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0002-9000000000-e8be837208f721108cb5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00l7-9000000000-30049714cfffac75afa8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CE-QTOF-MS system (Agilent 7100 CE + 6550 QTOF) 20V, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-dedfe29cd079d16b6ab6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-9000000000-1eb1e63625c9a88ab50e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-9000000000-2091aa9161bf50c2c4a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9100000000-dda19ef742ce86eb3cdc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-9000000000-1075d89ff75e92d6eb4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0006-2900000000-4f104488c46146ea3415	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9100000000-5d462295a801a6f187f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0006-2900000000-9dce8cd7f849fb068b41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9200000000-c5783540dfb0c4f31a43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-b1629f38af1ff6c0c881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-613db7c6c34c85787526	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-b5b0ab7d260b2c465ceb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zna-9000000000-4d40f26175c89f5ca8f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-5f3cf75dbdd1a0ff7b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0072-5900000000-91359fd775eb604a3d5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0592-9300000000-24bfa38c15e2d56c8fa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-6900000000-ca237928edb79864a607	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-a2a472401cffb11f576f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uea-9000000000-9a3cd80563596785356a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-7900000000-20650405c19d75a6a299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-4900000000-c3539a1cf8d172ae1bb4	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,13C] 2D NMR Spectrum	Not Available	Spectrum