ContaminantDB: MGK

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (6)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:53 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002846

Identification

Common Name

MGK

Class

Small Molecule

Description

N-Octyl bicycloheptene dicarboximide (MGK 264) is an ingredient in some common pesticides. It has no intrinsic pesticidal activity itself, but rather is a synergist enhancing the potency of pyrethroid ingredients. It is used in a variety of household and veterinary products

Contaminant Sources

EPA Endocrine Screening
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Amine
Household Toxin
Organic Compound
Synthetic Compound

Chemical Structure

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

Synonyms

Value	Source
N-Octylbicycloheptene dicarboximide	Kegg
MGK-264	MeSH
MGK 264	MeSH
N-(2-Ethylhexyl)-5-norbornene-2,3-dicarboxamide	MeSH
Ethylhexylbicycloheptene dicarboximide	MeSH

Chemical Formula

C₁₇H₂₅NO₂

Average Molecular Mass

275.386 g/mol

Monoisotopic Mass

275.189 g/mol

CAS Registry Number

113-48-4

IUPAC Name

4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

Traditional Name

4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

SMILES

CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O

InChI Identifier

InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3

InChI Key

WLLGXSLBOPFWQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Lactam
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

isoindoles (CHEBI:81966 )
Insect repellents (C18795 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	3.78	ALOGPS
logP	3.07	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.69 m³·mol⁻¹	ChemAxon
Polarizability	31.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0694-9440000000-40454705bcde83d5fda4	Spectrum
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	splash10-004i-1490000000-95e5dd3401ddf362ec17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01tc-6490000000-6c6aae6faad89269ac6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-21da35f03c4473badc52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-0690000000-9b7810dfc603ba0831a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1930000000-3c0254e457a0bf1672a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dv-9700000000-8aa1972a3ea8b0afb560	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03xr-9510000000-d0247447731c32abc9a3	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

It is used in a variety of household and veterinary products.

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

Machine Gun Kelly (musician)

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8227

Kegg Compound ID

C18795

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

MGK (CHEM002846)

Structure for CHEM002846: MGK