ContaminantDB: a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:10:03 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044395

Identification

Common Name

a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-(2-(2,4-Dichlorophenyl)-2-hydroxyethyl)-1H-imidazole hydrochloride	MeSH
1-(2-(2,4-Dichlorophenyl)-2-hydroxyethyl)-1H-imidazole	MeSH

Chemical Formula

C₁₁H₁₀Cl₂N₂O

Average Molecular Mass

257.110 g/mol

Monoisotopic Mass

256.017 g/mol

CAS Registry Number

24155-42-8

IUPAC Name

1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-ol

Traditional Name

1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol

SMILES

OC(CN1C=CN=C1)C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2

InChI Key

UKVLTPAGJIYSGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic alcohol
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	0.44 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.38	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.09 m³·mol⁻¹	ChemAxon
Polarizability	24.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0090000000-d5d0d3dbc31b7672ad51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4190000000-6f318835d7bfb9e2c99e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi3-9500000000-317802c480eb06c38eab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1090000000-de338663cb26ae662f03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9020000000-f08196856d4dafad352b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-ce96b2213135b45d4b69	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

Not Available

PubChem Compound ID

32238

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

a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol (CHEM044395)

Structure for CHEM044395: a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol