ContaminantDB: Imazamethabenz-methyl I

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:41:37 UTC

Update Date

2026-03-31 20:17:46 UTC

Accession Number

CHEM008241

Identification

Common Name

Imazamethabenz-methyl I

Class

Small Molecule

Description

Imazamethabenz-methyl is a herbicide. Activity and selectivity are due to differential de-esterification to the active parent acid in target and crop species. Imazamethabenz-methyl is used on cereals and sunflowers, especially against wild oat

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AC 222293	HMDB
Antibiotic am 630b	HMDB
Assert	HMDB
CL 222293	HMDB
Dagger	HMDB
Imazamethabenz methyl	HMDB
Imazamethabenz	HMDB
Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid	Generator

Chemical Formula

C₁₆H₂₀N₂O₃

Average Molecular Mass

288.342 g/mol

Monoisotopic Mass

288.147 g/mol

CAS Registry Number

81405-85-8

IUPAC Name

methyl 4-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]benzoate

Traditional Name

methyl 2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)-4-methylbenzoate

SMILES

COC(=O)C1=C(C=C(C)C=C1)C1=NC(=O)C(C)(N1)C(C)C

InChI Identifier

InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)

InChI Key

FFCCBBNQPIMUJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzoate ester (CHEBI:6849 )

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	0.054 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2.82	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	0.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.17 m³·mol⁻¹	ChemAxon
Polarizability	31.37 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-5190000000-9738c8cbdc5ab0ecb8e8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-3fea4dd76062ce149822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1090000000-866b06cdde810e70e143	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-030r-8930000000-8b31bd00e3f4fdcddb31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-9a3b909a61a29f45ea2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0290000000-1ffa23ebdb9e5e84ee9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03y1-2490000000-d4d986c1527a8c05ac92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-6d46f0d45bd2e3282548	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-1490000000-a8f2068c058d6ae669e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9820000000-578071157a2b6e08d9b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e438fe3c70c65cd2315f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ri-1190000000-b0f55603a61759853909	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7950000000-332b52f7c9f0ad11ce30	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

HMDB0034913

FooDB ID

FDB013494

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

49450

ChEBI ID

Not Available

PubChem Compound ID

21873022

Kegg Compound ID

C11494

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Imazamethabenz-methyl I (CHEM008241)

Structure for CHEM008241: Imazamethabenz-methyl I