ContaminantDB: Cinidon-ethyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:43:08 UTC

Update Date

2026-04-06 04:07:48 UTC

Accession Number

CHEM008298

Identification

Common Name

Cinidon-ethyl

Class

Small Molecule

Description

A carboxylic ester and organochlorine compound that is the ethyl ester of cinidon.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Cinidon-ethyl	ChEBI
Ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]acrylate	ChEBI
Ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]acrylic acid	Generator
Ethyl 2-chloro-3-(2-chloro-5-(1,2-cyclohex-1-enedicarboximido)phenyl)acrylate	MeSH
Ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoic acid	Generator

Chemical Formula

C₁₉H₁₇Cl₂NO₄

Average Molecular Mass

394.250 g/mol

Monoisotopic Mass

393.053 g/mol

CAS Registry Number

142891-20-1

IUPAC Name

ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate

Traditional Name

cinidon ethyl

SMILES

[H]\C(=C(\Cl)C(=O)OCC)C1=CC(=CC=C1Cl)N1C(=O)C2=C(CCCC2)C1=O

InChI Identifier

InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-

InChI Key

NNKKTZOEKDFTBU-YBEGLDIGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
1-phenylpyrroline
Isoindolone
Isoindole
Isoindole or derivatives
Chlorobenzene
Fatty acid ester
Halobenzene
Maleimide
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid imide, n-substituted
Alpha-halocarboxylic acid derivative
Alpha-halocarboxylic acid or derivatives
Carboxylic acid imide
Dicarboximide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrole
Pyrroline
Lactam
Carboxylic acid ester
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Haloalkene
Chloroalkene
Azacycle
Carboxylic acid derivative
Organohalogen compound
Organic oxide
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ethyl ester (CHEBI:63927 )
monochlorobenzenes (CHEBI:63927 )
isoindoles (CHEBI:63927 )

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	0.0018 g/L	ALOGPS
logP	3.88	ALOGPS
logP	4.35	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	1.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.26 m³·mol⁻¹	ChemAxon
Polarizability	39.73 Å³	ChemAxon
Number of Rings	3	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	splash10-006x-0019000000-78ab8cc9d896729ce9b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-3049000000-9fe3bb082f07ca92ddc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9361000000-72c60dded0b75ccd1867	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-4309000000-3ebd6b4ae425eabba32d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2119000000-47f3203369997350a821	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9668000000-1f5d6168ffe9f9e53e3d	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

63927

PubChem Compound ID

5851439

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

Cinidon-ethyl (CHEM008298)

Structure for CHEM008298: Cinidon-ethyl