ContaminantDB: Acequinocyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:43:00 UTC

Update Date

2026-08-22 03:59:55 UTC

Accession Number

CHEM008293

Identification

Common Name

Acequinocyl

Class

Small Molecule

Description

An acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Pesticide

Chemical Structure

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

Synonyms

Value	Source
2-(Acetyloxy)-3-dodecyl-1,4-naphthalenedione	ChEBI
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetate	ChEBI
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetic acid	Generator
3-Dodecyl-1,4-dihydro-1,4-dioxo-2-naphthylacetate	MeSH
(3-Dodecyl-1,4-dioxonaphthalen-2-yl) acetic acid	Generator
Acequinocyl	MeSH

Chemical Formula

C₂₄H₃₂O₄

Average Molecular Mass

384.516 g/mol

Monoisotopic Mass

384.230 g/mol

CAS Registry Number

57960-19-7

IUPAC Name

(3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate

Traditional Name

acequinocyl

SMILES

CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

InChI Key

QDRXWCAVUNHOGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Enol ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthoquinone (CHEBI:38592 )
acetate ester (CHEBI:38592 )
Acaricides (C18535 )

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	0.00013 g/L	ALOGPS
logP	6.63	ALOGPS
logP	6.17	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	112.27 m³·mol⁻¹	ChemAxon
Polarizability	46.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0009000000-ea5718141f7231126448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar3-3649000000-ff3da0667663a551e65d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-4911000000-f79fd34c95275eabc174	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-2009000000-079d947588e0d90719a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-3019000000-66080c9b0eda7ec2fc41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9313000000-4dfd576c5eee4a848747	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

38592

PubChem Compound ID

93315

Kegg Compound ID

C18535

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=11975169

Acequinocyl (CHEM008293)

Structure for CHEM008293: Acequinocyl