Prothioconazole (CED0009087)

Record Information

Version

1.0

Creation Date

2016-05-22 04:21:26 UTC

Update Date

2026-08-19 05:36:43 UTC

Accession Number

CHEM017446

Identification

Common Name

Prothioconazole

Class

Small Molecule

Description

Prothioconazole is an organic compound with the chemical formula C14H15Cl2N3OS and an average molecular weight of 344.25 g/mol. Prothioconazole belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from six recorded sources. These include agriculture and land management, specifically as pesticides, as well as food, food processing, and cookware, where it is associated with the treatment of hops and the preparation of malt. Additionally, it has been detected in drinking water and water supply, and within building and construction materials such as tents, canopies, and floors. Recorded exposure routes for the substance include oral intake, inhalation, and touch.

Contaminant Type

Pesticide

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Prothioconazole	MeSH

Chemical Formula

C₁₄H₁₅Cl₂N₃OS

Average Molecular Mass

344.250 g/mol

Monoisotopic Mass

343.031 g/mol

CAS Registry Number

178928-70-6

IUPAC Name

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,3-dihydro-1H-1,2,4-triazole-3-thione

Traditional Name

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione

SMILES

OC(CN1NC=NC1=S)(CC1=CC=CC=C1Cl)C1(Cl)CC1

InChI Identifier

InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)

InChI Key

MNHVNIJQQRJYDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:84008 )
cyclopropanes (CHEBI:84008 )
monochlorobenzenes (CHEBI:84008 )
triazoles (CHEBI:84008 )
thiocarbonyl compound (CHEBI:84008 )
Conazole fungicides (C18888 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.013 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	47.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	32.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1039000000-1f0138d8e3ab3a682f15	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-2269000000-a2f509898ac2e5ca5afd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004m-9310000000-9048cd7cf7dd472bfdfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9012000000-bc09f8c7e3e25a63777f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-9021000000-07bea5f490d6d8552367	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-4194d3eca8b32c966fb4	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3055.0	Log mg/kg	[1700:5400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
497	Floors	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
599	Harvesters For Peanuts	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Acetyl-CoA acetyltransferase, cytosolic	Q9BWD1	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic	Q38854	Arabidopsis thaliana	Predicted (SEA)	15.0249
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q4QKG6	Haemophilus influenzae (strain 86-028NP)	Predicted (SEA)	16.0369
Click to view 3D structure	Transient receptor potential cation channel subfamily C member 5	Q8VD38	Rattus norvegicus	Predicted (SEA)	51.8476
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	6513.57
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	6149.62
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	5832.77
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	5860.88
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	6333.35
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7016.55
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	5884.16
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	5647.65
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	5314.61
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	6263.2
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	5815.88
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	3617.81
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	5894.2
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	6045.69
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	6009.88
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	5559.52
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	5944.64
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	5598.37
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	5729.0
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	5708.53
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	5769.41