ContaminantDB: Triadimefon

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (14)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:46 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003503

Identification

Common Name

Triadimefon

Class

Small Molecule

Description

Triadimefon is a fungicide used to control powdery mildew, rusts, and other infections in many crops. It is also a pesticide transformation product. Its mode of action is systemic with protective, curative and eradicant action. It disrupts membrane function. As a seed treatment, it is used on barley, corn, cotton, oats, rye, sorghum, and wheat. In fruit it is used on pineapple and banana. Non-food uses include pine seedlings, Christmas trees, turf, ornamental plants, and landscaping.

Contaminant Sources

Clean Air Act Chemicals
EPA Endocrine Screening
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ether
Food Toxin
Fungicide
Household Toxin
Organic Compound
Organochloride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bayleton	MeSH
Azocene	MeSH
Triadimefon nitrate	MeSH
Tripinacloraz	MeSH
Triadimefon sulfate	MeSH
1-(1,2,4-Triazolyl)-1-(4-chlorophenoxy)-3,3-dimethylbutan-2-one	MeSH
Triadimenol	MeSH

Chemical Formula

C₁₄H₁₆ClN₃O₂

Average Molecular Mass

293.749 g/mol

Monoisotopic Mass

293.093 g/mol

CAS Registry Number

43121-43-3

IUPAC Name

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

Traditional Name

typhon

SMILES

CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

InChI Identifier

InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

InChI Key

WURBVZBTWMNKQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Azole
Heteroaromatic compound
1,2,4-triazole
Ketone
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:84002 )
monochlorobenzenes (CHEBI:84002 )
ketone (CHEBI:84002 )
triazoles (CHEBI:84002 )
Conazole fungicides (C11156 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cell junction
Endoplasmic reticulum
Extracellular
Membrane
Microsome

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Cell cycle	Not Available	map04110
Brassinosteroid Biosynthesis	Not Available	Not Available
Antifungal Agents	Not Available	Not Available
Apoptosis	Not Available	map04210
Metabolic Pathways	Not Available	Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.66	ALOGPS
logP	3.97	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	18.62	ChemAxon
pKa (Strongest Basic)	1.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.74 m³·mol⁻¹	ChemAxon
Polarizability	29.23 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	splash10-0a4r-9030000000-c414d5a3808848a6fc5b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0aor-9300000000-9e2ffebb2c68f9296c3d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4j-9200000000-db2aa41d3bfffb794d32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-9000000000-6415002f50eb03024327	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-9000000000-fe9a5440853bb8f6a93b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014i-9000000000-3b6b2d522121d1d48144	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-9000000000-edcbd6d97fd7abde8450	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-9300000000-95dc668b4cc14690b6df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-066r-9300000000-b944add93b6c94d81bd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014j-7900000000-887e390a0adfc38abce4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0790000000-46d964908b1277eb9413	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0790000000-bd2e0a5a61cd1b2039ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-9000000000-c95a6b509899716e5d03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4j-9200000000-815e728bb4fa122e834f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014j-7900000000-c0170f59aa16d1a4a35d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-9000000000-5be98611da02cda65941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-9fac38153b0359f0ba85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3090000000-f170d3b94b47a62f5b20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0imi-2910000000-5471b43f1aa3e5fa9fc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-a7307b5ee7ff075a190f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2090000000-d1eba475053c73b6e074	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0690-8590000000-b8424465034742b59028	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9210000000-3c591878535ec2d7697d	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

HMDB0259142

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

Triadimefon

Chemspider ID

36029

ChEBI ID

84002

PubChem Compound ID

Not Available

Kegg Compound ID

C11156

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Triadimefon (CHEM003503)

Structure for CHEM003503: Triadimefon