ContaminantDB: Propoxate

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:26:37 UTC

Update Date

2016-11-09 01:16:16 UTC

Accession Number

CHEM020803

Identification

Common Name

Propoxate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid	Generator
R-7464Propoxate	ChEMBL
R-7464Propoxic acid	Generator
Propyl 3-(1-phenylethyl)imidazole-4-carboxylic acid	Generator
Propoxate	MeSH
Propoxate monohydrochloride, (+-) isomer	MeSH
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate	MeSH
Propoxate monohydrochloride	MeSH

Chemical Formula

C₁₅H₁₈N₂O₂

Average Molecular Mass

258.321 g/mol

Monoisotopic Mass

258.137 g/mol

CAS Registry Number

7036-58-0

IUPAC Name

propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

Traditional Name

propyl 3-(1-phenylethyl)imidazole-4-carboxylate

SMILES

CCCOC(=O)C1=CN=CN1C(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

InChI Key

LKGPZAQFNYKISK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Carbonylimidazoles

Alternative Parents

Substituents

Imidazole-4-carbonyl group
Monocyclic benzene moiety
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.24 g/L	ALOGPS
logP	3.39	ALOGPS
logP	3.02	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.12 m³·mol⁻¹	ChemAxon
Polarizability	28.29 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	splash10-0a4l-3910000000-7d2a8663e9f91962f9d3	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	splash10-0a4i-3390000000-ee8a095b9e90d996a5fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9620000000-69ad09f574a3ab4e1b2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9700000000-e2a30d8785e1af187434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-2790000000-e562dd044c08c7e615dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0601-3940000000-dfb6007bbc3cc9be5ddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-9200000000-0ae42494f12ddee0d415	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

HMDB0256831

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

59033

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Propoxate (CHEM020803)

Structure for CHEM020803: Propoxate