ContaminantDB: Clomeprop

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:22:57 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043869

Identification

Common Name

Clomeprop

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2,4-Dichloro-3-methylphenoxy)-N-phenylpropanimidate	Generator
(R,S)-2-(2,4-dichloro-m-Tolyloxy)propionanilide	MeSH

Chemical Formula

C₁₆H₁₅Cl₂NO₂

Average Molecular Mass

324.200 g/mol

Monoisotopic Mass

323.048 g/mol

CAS Registry Number

84496-56-0

IUPAC Name

2-(2,4-dichloro-3-methylphenoxy)-N-phenylpropanimidic acid

Traditional Name

2-(2,4-dichloro-3-methylphenoxy)-N-phenylpropanimidic acid

SMILES

CC(OC1=C(Cl)C(C)=C(Cl)C=C1)C(O)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)

InChI Key

BDQWWOHKFDSADC-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
Phenoxy compound
N-arylamide
Phenol ether
1,3-dichlorobenzene
Alkyl aryl ether
Chlorobenzene
Toluene
Halobenzene
Aryl chloride
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00096 g/L	ALOGPS
logP	4.55	ALOGPS
logP	5.75	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.78 m³·mol⁻¹	ChemAxon
Polarizability	31.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-00di-1109000000-8859d75eda3db5d8de5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-3943000000-e1944780496fd4c104e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-5900000000-fdcc2526780b8c817ee8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1109000000-77eedc8f0331cf3b0583	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-6829000000-b6bf122f2d2f413e1025	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2900000000-8506bcbcba057ad69a14	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

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

93482

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

Clomeprop (CHEM043869)

Structure for CHEM043869: Clomeprop