ContaminantDB: Metazachlor

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:50 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008058

Identification

Common Name

Metazachlor

Class

Small Molecule

Description

An organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆ClN₃O

Average Molecular Mass

277.749 g/mol

Monoisotopic Mass

277.098 g/mol

CAS Registry Number

67129-08-2

IUPAC Name

2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide

Traditional Name

metazachlor

SMILES

CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl

InChI Identifier

InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

InChI Key

STEPQTYSZVCJPV-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
Xylene
M-xylene
Azole
Pyrazole
Tertiary carboxylic acid amide
Heteroaromatic compound
Chloroacetamide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Alkyl halide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Alkyl chloride
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:6798 )
organochlorine compound (CHEBI:6798 )
aromatic amide (CHEBI:6798 )
Pyrazole herbicides (C10948 )

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	0.5 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.98	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	16.65	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.67 m³·mol⁻¹	ChemAxon
Polarizability	28.18 Å³	ChemAxon
Number of Rings	2	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	splash10-0f89-9650000000-124b74ec6f352b83713c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0920000000-784b59dd298e6c2d822d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03e9-0690000000-09acec1b6553dc444cde	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-001i-0900000000-91a858d3243e1d2e76b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-0900000000-fb48f14c0fe84d4af8fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-9401d06f9aa373b7f44c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-afb278dcd0fe68907f15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-03di-0090000000-754486da9253478ecdf2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0940000000-d188c8ef2ca06e207485	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0930000000-316980e49ca36de38434	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001i-0900000000-a8caa38be396927a1276	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-b9bf8bca3606d436efd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0090000000-3ccd2d62f2fe1b7a7e94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-001i-0900000000-a027fb1262cc7d4bd17c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0090000000-4f35477b464b3955325f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0190000000-1f72765a9e8264637be1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-001i-0900000000-d6f63b896c403fad0954	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-0900000000-f8031be516935e30f5f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-0900000000-d1828f1da705c5dab1c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-053r-0900000000-4181b07a4a112e6abe2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-0090000000-eaa4e9ccd869cfb2ffeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umi-2890000000-3ab2707df69306c7f899	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9510000000-805f4ef6b833e8b3f8f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-9c044b4c28db0c8d0798	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0v6s-4290000000-d2e8b3b9146f22788d8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9810000000-84564a0977f296631f97	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

HMDB0254508

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24500566

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24630449

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24646672

Metazachlor (CHEM008058)

Structure for CHEM008058: Metazachlor