ContaminantDB: Clopidol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:10 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017750

Identification

Common Name

Clopidol

Class

Small Molecule

Description

Clopidol is an organic compound that is used as in veterinary medicine as a coccidiostat. It is prepared industrially by a multistep process from dehydroacetic acid.The US National Institute for Occupational Safety and Health has set a recommended exposure limit (REL) for clopidol at 10 mg/m3 TWA (time-weighted average) for total exposure, 5 mg/m3 TWA for respiratory exposure, and 20 mg/m3 for short-term exposure. The Occupational Safety and Health Administration has set a permissible exposure limit (PEL); the respiratory PEL is the same as the REL, but the total exposure limit is 15 mg/m3.

Contaminant Sources

Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3,5-Dichloro-2,6-dimethyl-4-pyridinol	MeSH
Clopindol	MeSH
Meticlorpindol	MeSH
Clopidol	MeSH

Chemical Formula

C₇H₇Cl₂NO

Average Molecular Mass

192.040 g/mol

Monoisotopic Mass

190.990 g/mol

CAS Registry Number

2971-90-6

IUPAC Name

3,5-dichloro-2,6-dimethyl-1,4-dihydropyridin-4-one

Traditional Name

coyden

SMILES

CC1=C(Cl)C(=O)C(Cl)=C(C)N1

InChI Identifier

InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)

InChI Key

ZDPIZLCVJAAHHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Halopyridines

Direct Parent

Polyhalopyridines

Alternative Parents

Substituents

Polyhalopyridine
Dihydropyridine
Methylpyridine
Aryl chloride
Aryl halide
Hydropyridine
Vinylogous amide
Heteroaromatic compound
Cyclic ketone
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.85 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	48.84 m³·mol⁻¹	ChemAxon
Polarizability	17.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-2900000000-966582c814929755de94	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0900000000-a120c49078a0733e0635	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0900000000-cd8cbf777bbe4ddd0ac8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-052f-0900000000-f6d5d47b36fc79cde959	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a6u-0900000000-033e587773ccea5dbeb8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0900000000-6ca6dff5b68983353973	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-0006-0900000000-600950c01137a23d73e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-052f-0900000000-f6d5d47b36fc79cde959	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-0364f82702627856dcfa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-899ae568f9b33aa403ea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-01ebc4d9fed2eecaeb91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-052f-0900000000-6c4ea015fdf35e6faa04	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a6u-0900000000-033e587773ccea5dbeb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-b08850631f97f4eeee97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-2e4a846f11dc4d73299c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-5900000000-b258522678194631e84b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-76f250e899f46e88f210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-0fd15c42e83b8e683b0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9600000000-4dc79f6cb87fbf76ba4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-7d8958ae961d26f0b0ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-c942b04b0d12a0a7ae24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vx-9800000000-2860fe676c9ba3f5a5ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-6373c9fcc36708b6b71d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-6373c9fcc36708b6b71d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dm-9100000000-8f4aa0fd508b32107a47	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

DB11388

HMDB ID

HMDB0250359

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

Clopidol

Chemspider ID

17084

ChEBI ID

Not Available

PubChem Compound ID

18087

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

Clopidol (CHEM017750)

Structure for CHEM017750: Clopidol