ContaminantDB: [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:59:32 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043508

Identification

Common Name

[2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate

Class

Small Molecule

Description

Mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂N₂O₄

Average Molecular Mass

318.373 g/mol

Monoisotopic Mass

318.158 g/mol

CAS Registry Number

72963-72-5

IUPAC Name

[2,5-dioxo-3-(prop-2-yn-1-yl)imidazolidin-1-yl]methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

Traditional Name

pralle

SMILES

CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C

InChI Identifier

InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3

InChI Key

VPRAQYXPZIFIOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Monocyclic monoterpenoid
Monoterpenoid
N-acyl urea
Ureide
Cyclopropanecarboxylic acid or derivatives
Dicarboximide
Carboxylic acid ester
Carbonic acid derivative
Urea
Azacycle
Monocarboxylic acid or derivatives
Acetylide
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cyclopropanes (CHEBI:39389 )
imidazolidinone (CHEBI:39389 )

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	0.053 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.25 m³·mol⁻¹	ChemAxon
Polarizability	33.15 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-13e79b8b587e6e463c2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9200000000-82d4dc85a34ca61ba36c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-9000000000-92e3c3e81ef68558af5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0913000000-ca7e5715684452666c57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9602000000-960e7882737f4e70b8f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-9000000000-fba223363a95a7e87f22	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

Imiprothrin

Chemspider ID

Not Available

ChEBI ID

39389

PubChem Compound ID

123622

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

[2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate (CHEM043508)

Structure for CHEM043508: [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-cis-chrysanthemate; [2,4-Dioxo-(2-propyn-1-yl)imidazolidin-3-yl]methyl(1R)-trans-chrysanthemate