ContaminantDB: Dimethenamid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (13)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:51 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002791

Identification

Common Name

Dimethenamid

Class

Small Molecule

Description

Dimethenamid is a widely used herbicide. In 2001, about 7 million pounds of dimethenamid were used in the United States. 2000-2001 Pesticide Market Estimates, U.S. Environmental Protection Agency, Dimethenamid is registered for control of annual grasses, certain annual broadleaf weeds and sedges in field corn, seed corn, popcorn and soybeans. Supplemental labeling also allows use on sweet corn.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Amine
Ether
Herbicide
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxy-2-propanyl)acetamide	MeSH

Chemical Formula

C₁₂H₁₈ClNO₂S

Average Molecular Mass

275.795 g/mol

Monoisotopic Mass

275.075 g/mol

CAS Registry Number

87674-68-8

IUPAC Name

2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide

Traditional Name

dimethenamid

SMILES

COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C

InChI Identifier

InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

InChI Key

JLYFCTQDENRSOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Chloroacetamide
Tertiary carboxylic acid amide
Heteroaromatic compound
Thiophene
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Ether
Alkyl chloride
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:83638 )
thiophenes (CHEBI:83638 )
ether (CHEBI:83638 )
aromatic amide (CHEBI:83638 )
Amide herbicides (C18499 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.73	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.46 m³·mol⁻¹	ChemAxon
Polarizability	28.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0ufr-4930000000-5b720068fab9c5a0f503	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0090000000-e8d3a99377a4ddbc9271	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0390000000-9b3d60ec3dd63720566c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-002f-0090000000-3b464a01240d6372e2c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0090000000-8f57e252116da18b4678	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004r-0900000000-d36966dc8f4871fa347d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-0900000000-4ea01d6e4caa224a047c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0h00-1900000000-852031abc60fd08aa7a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-89ae288996a438528bf1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0090000000-3c2097c3b5fefa6a1ddb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-0490000000-9c0b70e177ba554742f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-0490000000-00116df9deb7d1529cbc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0i29-0900000000-e415a92ba919ebac2fb9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0i29-0900000000-b48e70464a31fe86e7de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014l-0920000000-cd612ef3d21c091178d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014l-0920000000-cd5d1e1669fdffb8df52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004r-0900000000-43e67fad6496386742f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-ac187c70a828b1045356	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014l-0940000000-f1aaf50401bb79af269f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0290000000-f8885e9dc3b03db52f34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-bab7e6357c828f75ee18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fvi-2690000000-1afc7c10ea160293bfb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-1910000000-f075ea4cd5fda05584cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2090000000-51bb9b4dbbab3dd352e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3490000000-cd60831f9d233dcb123b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fmi-9550000000-8ff2647e41a26a5967be	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0ue9-2940000000-fe76f8461749757600ef	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

HMDB0251377

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

Dimethenamid

Chemspider ID

82842

ChEBI ID

83638

PubChem Compound ID

Not Available

Kegg Compound ID

C18499

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dimethenamid (CHEM002791)

Structure for CHEM002791: Dimethenamid