ContaminantDB: Cloquintocet-mexyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:20 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008271

Identification

Common Name

Cloquintocet-mexyl

Class

Small Molecule

Description

A member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetate	ChEBI
2-Heptyl 2-(5-chloro-8-quinolinyloxy)acetate	ChEBI
1-Methylhexyl 2-[(5-chloro-8-quinolinyl)oxy]acetic acid	Generator
2-Heptyl 2-(5-chloro-8-quinolinyloxy)acetic acid	Generator
Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetic acid	Generator
Cloquintocet-mexyl	MeSH

Chemical Formula

C₁₈H₂₂ClNO₃

Average Molecular Mass

335.830 g/mol

Monoisotopic Mass

335.129 g/mol

CAS Registry Number

99607-70-2

IUPAC Name

heptan-2-yl 2-[(5-chloroquinolin-8-yl)oxy]acetate

Traditional Name

cloquintocet-mexyl

SMILES

CCCCCC(C)OC(=O)COC1=C2N=CC=CC2=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

InChI Key

COYBRKAVBMYYSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Haloquinoline
Phenoxyacetate
Chloroquinoline
Quinoline
Alkyl aryl ether
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0013 g/L	ALOGPS
logP	5.41	ALOGPS
logP	4.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	2.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	89.6 m³·mol⁻¹	ChemAxon
Polarizability	36.12 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9310000000-56619c88a34bdad64d3a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004l-0900000000-fefa88591c4e0fc4bbc3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-002f-0920000000-9d26e881b3548fcd5cd1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0097000000-fd6656a2c37cad40fe86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0290000000-3e7131ad13d1aa2e38e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004l-0900000000-9253ba310e25a1e69712	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0ufr-0900000000-e36fe41f790a6b492bdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lj-5926000000-f8a80dbfa366d1ff27aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9320000000-e997f7ff767bf8ec5535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9500000000-a9700d98ede55d699128	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-3926000000-55632fab79e29343711b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1920000000-d9ac520706f3aa8d6db8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5910000000-bb183c16b605bb19bfc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0349000000-f37a8c0d5018c0f37bae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-3592000000-88e6cfb96d2c2ae3eb31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9400000000-029c77d6e38bd047cd1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1419000000-814fad42a94a968cf896	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03ei-5951000000-27fd6427ef95934cfe40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-6900000000-05434f2dd335b7d698c1	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

HMDB0250362

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

84430

ChEBI ID

143155

PubChem Compound ID

93528

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

Cloquintocet-mexyl (CHEM008271)

Structure for CHEM008271: Cloquintocet-mexyl