ContaminantDB: Imazethapyr

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:45:55 UTC

Update Date

2016-11-09 01:15:10 UTC

Accession Number

CHEM015203

Identification

Common Name

Imazethapyr

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Ethyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	Generator
Imazethapyr	MeSH
Imazethapyr, amonium salt	MeSH
Imazethapyr-ammonium	MeSH

Chemical Formula

C₁₅H₁₉N₃O₃

Average Molecular Mass

289.335 g/mol

Monoisotopic Mass

289.143 g/mol

CAS Registry Number

81335-77-5

IUPAC Name

5-ethyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

Traditional Name

5-ethyl-2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)pyridine-3-carboxylic acid

SMILES

CCC1=CC(C(O)=O)=C(N=C1)C1=NC(=O)C(C)(N1)C(C)C

InChI Identifier

InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)

InChI Key

XVOKUMIPKHGGTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

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 and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Imidazolyl carboxylic acid derivative
Imidazolinone
Pyridine
2-imidazoline
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Carboxylic acid amidine
Carboxylic acid
Monocarboxylic acid or derivatives
Amidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:82022 )
aromatic carboxylic acid (CHEBI:82022 )
Imidazolinone herbicides (C18865 )

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	0.2 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.95	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	1.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.47 m³·mol⁻¹	ChemAxon
Polarizability	30.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-4090000000-10c0ed9029cfa589d63d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0udi-0290000000-fda037d43043a8607e10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0udi-0090000000-f29087803c2f7b5c66b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0f79-0960000000-0b78f3e2b6c1b35dcaa0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00kr-0920000000-172a4a454553d56f9164	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0l91-3900000000-b484ca75f377276cd6f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-003b-4490000000-b086972a95d7785fb378	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-75476f1791928824e086	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-3dd9c3cb8edc49af716d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00or-7940000000-64c34c9fb268fdcedaa3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-003b-4490000000-98250bb1c014f812501b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0090000000-2e15c0a304a266109586	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0udl-0090000000-560bf5aaeb2c41a8a59e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0l91-3900000000-644eb1313a7ba0d95a52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05r9-4900000000-6273c1dfb3809de77413	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-97d5c663850bb3f3a70b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7n-0190000000-21f914022301ead98c84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g5i-9300000000-2102fe86768144ae21e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-0090000000-849f519e47d140301533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0290000000-eb9e9cb99e7a91bc010d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgi-6930000000-b0c5db5892835dbb564d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-a1ef7543f6125e9bbd5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kdu-0970000000-4c15346095ef364c8523	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xu-4930000000-ffc3b9e9af2407512d41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0090000000-d01d34c028f13f1f2de8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3690000000-84a2fae879aa600374a5	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

54740

Kegg Compound ID

C18865

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Imazethapyr (CHEM015203)

Structure for CHEM015203: Imazethapyr