ContaminantDB: Fluotrimazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:42 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008122

Identification

Common Name

Fluotrimazole

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆F₃N₃

Average Molecular Mass

379.386 g/mol

Monoisotopic Mass

379.130 g/mol

CAS Registry Number

31251-03-3

IUPAC Name

1-{diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole

Traditional Name

fluotrimazole

SMILES

FC(F)(F)C1=CC=CC(=C1)C(N1C=NC=N1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H

InChI Key

LXMQMMSGERCRSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Trifluoromethylbenzene
Monocyclic benzene moiety
Azole
1,2,4-triazole
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Alkyl halide
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Alkyl fluoride
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triazole fungicide (CHEBI:82080 )

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	0.00061 g/L	ALOGPS
logP	4.73	ALOGPS
logP	5.75	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.16 m³·mol⁻¹	ChemAxon
Polarizability	36.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-001i-0009000000-5d32fe15d488aba410e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1009000000-8b557390a8bb10a7d23d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hw9-7498000000-c4e420a0c885f151123d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-c0151a2e931a8a8ef930	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2009000000-ae1e2fcba495cd1843ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-7f8d88cddb9a8ce43aaa	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

91600

Kegg Compound ID

C18939

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluotrimazole (CHEM008122)

Structure for CHEM008122: Fluotrimazole