ContaminantDB: butoconazole

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:25:27 UTC

Update Date

2016-11-09 01:22:49 UTC

Accession Number

CHEM042914

Identification

Common Name

butoconazole

Class

Small Molecule

Description

A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole	ChEBI
Butoconazol	ChEBI
Butoconazolum	ChEBI
Gynofort	Kegg
1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulphanyl)-butyl]-1H-imidazole	Generator
Butoconazole nitrate	HMDB
Bayer brand 1 OF butoconazole nitrate	HMDB
Mycelex-3	HMDB
1-(4-(4-Chlorophenyl)-2-(2,6-dichlorophenylthio)-N-butyl)-1H-imidazole	HMDB
Bayer brand 2 OF butoconazole nitrate	HMDB
Gynomyk	HMDB
Ther-RX brand OF butoconazole nitrate	HMDB
Femstal	HMDB
Aventis brand OF butoconazole nitrate	HMDB
Femstat	HMDB
Gynazole-1	HMDB
Syntex brand OF butoconazole nitrate	HMDB
Will brand OF butoconazole nitrate	HMDB

Chemical Formula

C₁₉H₁₇Cl₃N₂S

Average Molecular Mass

411.776 g/mol

Monoisotopic Mass

410.018 g/mol

CAS Registry Number

64872-76-0

IUPAC Name

1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole

Traditional Name

butoconazole

SMILES

ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

InChI Identifier

InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

InChI Key

SWLMUYACZKCSHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Aryl thioether
1,3-dichlorobenzene
Thiophenol ether
Chlorobenzene
Alkylarylthioether
Halobenzene
Aryl chloride
Aryl halide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organosulfur compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

conazole antifungal drug (CHEBI:3240 )
aryl sulfide (CHEBI:3240 )
imidazoles (CHEBI:3240 )
imidazole antifungal drug (CHEBI:3240 )
dichlorobenzene (CHEBI:3240 )
monochlorobenzenes (CHEBI:3240 )

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	0.00082 g/L	ALOGPS
logP	6.7	ALOGPS
logP	6.55	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.99 m³·mol⁻¹	ChemAxon
Polarizability	41.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0059-6921000000-df9fbb2ed1919d5db32d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-03e9-0291800000-175d20ae946894d63ff0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02di-6966500000-99152c227089dc60fc64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-6900000000-33b44a1350666f009c48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1110900000-66f5c95ad320950db5ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9330100000-d4e9c87c57f1a3ccac9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016u-7900000000-e6e65ee82f67ecda0db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03ec-0045900000-1fac55efca4ba6eccc60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0212900000-f208005b553e381d5f6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05r0-0903000000-5bc7d62d0a3041507d6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0200900000-432e3f6045e38ec2662a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-069r-9520300000-1f132112bc9ce64d1aa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-a40b7e0b888e3f9f6938	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

DB00639

HMDB ID

HMDB0014777

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

butoconazole (CHEM042914)

Structure for CHEM042914: butoconazole