ContaminantDB: Tebuconazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:32:17 UTC

Update Date

2016-10-28 10:04:44 UTC

Accession Number

CHEM007904

Identification

Common Name

Tebuconazole

Class

Small Molecule

Description

A tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively.

Contaminant Sources

EPA Endocrine Screening
My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Folicur	ChEMBL, MeSH
Tebuconazole	MeSH
alpha-(2-(4-Chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)- 1H-1,2,4-triazole-1-ethanol	MeSH
(RS)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1- ylmethyl)pentan-3-ol	MeSH

Chemical Formula

C₁₆H₂₂ClN₃O

Average Molecular Mass

307.820 g/mol

Monoisotopic Mass

307.145 g/mol

CAS Registry Number

107534-96-3

IUPAC Name

1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol

Traditional Name

tebuconazole

SMILES

CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

InChI Identifier

InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

InChI Key

PXMNMQRDXWABCY-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
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Tertiary alcohol
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:83779 )
monochlorobenzenes (CHEBI:83779 )
triazoles (CHEBI:83779 )
Conazole fungicides (C18489 )

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	0.045 g/L	ALOGPS
logP	3.6	ALOGPS
logP	3.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.9 m³·mol⁻¹	ChemAxon
Polarizability	33.13 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	Not Available	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 21V, positive	splash10-0fr6-0940000000-766e01c29780dcc7942f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 9V, positive	splash10-0a4i-0009000000-67296a2d3afb81d2cdef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 18V, positive	splash10-0a4i-4009000000-25de7fead7800ce5533e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 27V, positive	splash10-00di-9100000000-4c61e3c027896e86a9b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 36V, positive	splash10-00di-9300000000-4a8ae0f083db6a86ca0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 46V, positive	splash10-00di-9300000000-3ef7216054bedbacaa43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 55V, positive	splash10-00di-9300000000-733684c6770e96012a15	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 33V, positive	splash10-00di-9300000000-c58470441aa6af05f6ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 49V, positive	splash10-00di-9500000000-a78998a8506b3f4f33e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 21V, positive	splash10-0fr6-0950000000-e8705a8a382739258d52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 21V, positive	splash10-05fr-9105000000-f6e98d45d61807e3db3d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 21V, positive	splash10-00di-9001000000-0cbbbcd0f6bc9b01e999	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-014i-0900000000-f5fe69d6010e08251f9d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-0006-0960000000-2085db56c9513471cdb3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 35V, positive	splash10-0f6x-0960000000-8cc4a08eb81977c9ed0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 65V, positive	splash10-0f6x-0940000000-aa112aa75f193fcd54de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Q Exactive HF , positive	splash10-05fr-9005000000-26582f4316d0221439fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-0a4i-0009000000-58f292fee9a6058f58e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-0a4i-0009000000-1abc9ce3031f65f13f5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0095000000-576da6fd934794274e86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-e3b1197dae4fe54e8002	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9320000000-33f893dbbd15e2544498	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9012000000-be760f28f74c995da4cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9031000000-b0c065c4c1a469946e6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-e65a9623f19c8afadc40	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

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0258762

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

77680

ChEBI ID

83779

PubChem Compound ID

Not Available

Kegg Compound ID

C18489

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tebuconazole (CHEM007904)

Structure for CHEM007904: Tebuconazole