ContaminantDB: Amidochlor

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (12)XML

Record Information

Version

1.0

Creation Date

2009-06-18 21:54:33 UTC

Update Date

2026-04-06 12:53:43 UTC

Accession Number

CHEM000928

Identification

Common Name

Amidochlor

Class

Small Molecule

Description

Widely used selective herbicides worldwide in corn, soybean and other crop cultures. Elevated concentrations of these herbicides and their degradation products have been detected in surface and groundwater. (1)

Contaminant Sources

T3DB toxins

Contaminant Type

Amide
Amine
Aromatic Hydrocarbon
Chloroacetanilide
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁ClN₂O₂

Average Molecular Mass

296.792 g/mol

Monoisotopic Mass

296.129 g/mol

CAS Registry Number

40164-67-8

IUPAC Name

2-chloro-N-(2,6-diethylphenyl)-N-(acetamidomethyl)acetamide

Traditional Name

2-chloro-N-(2,6-diethylphenyl)-N-(acetamidomethyl)acetamide

SMILES

CCC1=CC=CC(CC)=C1N(CNC(C)=O)C(=O)CCl

InChI Identifier

InChI=1S/C15H21ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)

InChI Key

QTGVGIVRLSGTJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Tertiary carboxylic acid amide
Chloroacetamide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl chloride
Organic nitrogen compound
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.04 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.66	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.28 m³·mol⁻¹	ChemAxon
Polarizability	31.25 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-0190000000-fa7294b400d0b847a16e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0950000000-ec1408d91e4113b00199	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003s-2910000000-0c0e52805c912dc18f2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1090000000-a3d402b7370d255daf66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0g6r-2390000000-8d74ef8638be93ee7947	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fv-9810000000-bfd82f7f27346e5923bc	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Binds to nAChRs in nervous systems. It also causes endocrine disruption in humans by binding to and inhibiting the estrogen receptor. (3, 2)

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

Amidochlor is used as a herbicide. (1)

Minimum Risk Level

Not Available

Health Effects

Amidochlor is neurotoxic. (3)

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

38407

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Amidochlor (CHEM000928)

Structure for CHEM000928: Amidochlor