ContaminantDB: Nitrate polyether polyol

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:54:10 UTC

Update Date

2016-11-09 01:13:53 UTC

Accession Number

CHEM008874

Identification

Common Name

Nitrate polyether polyol

Class

Small Molecule

Description

Econazole is an antifungal medication of the imidazole class. It is sold under the brand names Spectrazole (United States) and Ecostatin (Canada), among others. It is a component of Pevisone and Ecoderm-TA (econazole/triamcinolone). It was patented in 1968 and approved for medical use in 1974.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ecoza	Kegg
Spectazole	Kegg
Econazole nitric acid	Generator
Gyno pevaril	MeSH
Ekonazole	MeSH
Econazole	MeSH
Gyno-pevaril	MeSH
Pevaryl	MeSH
Gyno-pevaryl	MeSH
Nitrate, econazole	MeSH
Gyno pevaryl	MeSH
Gyno-pervaryl 150	MeSH
Gyno pervaryl 150	MeSH
GynoPevaril	MeSH
(+-)-Econazole nitrate	ChEBI
(RS)-Econazole nitrate	ChEBI
1-(2,4-dichloro-beta-((P-Chlorobenzyl)oxy)phenethyl)imidazole nitrate	ChEBI
Econazole mononitrate	ChEBI
rac-Econazole nitrate	ChEBI
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole
nitrate
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitrate	Generator

Chemical Formula

C₁₈H₁₆Cl₃N₃O₄

Average Molecular Mass

444.690 g/mol

Monoisotopic Mass

443.021 g/mol

CAS Registry Number

113236

IUPAC Name

1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid

Traditional Name

econazole; nitric acid

SMILES

O[N+]([O-])=O.ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)

InChI Key

DDXORDQKGIZAME-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
1,3-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Organic nitrate
Organic nitro compound
Organic nitric acid
Organic nitric acid or derivatives
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Ether
Azacycle
Dialkyl ether
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen 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	0.0015 g/L	ALOGPS
logP	4.67	ALOGPS
logP	5.35	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.26 m³·mol⁻¹	ChemAxon
Polarizability	37.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-15713a9469672e7ccfe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000900000-15713a9469672e7ccfe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000900000-15713a9469672e7ccfe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-10d9eeca0872704f5ee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-10d9eeca0872704f5ee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000900000-10d9eeca0872704f5ee7	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

Econazole

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

68589

Kegg Compound ID

C08069

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nitrate polyether polyol (CHEM008874)

Structure for CHEM008874: Nitrate polyether polyol