ContaminantDB: Cyproconazole

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 06:51:41 UTC

Update Date

2016-11-09 01:09:08 UTC

Accession Number

CHEM003452

Identification

Common Name

Cyproconazole

Class

Small Molecule

Description

Cyproconazole formula 360 SL is a water-based wood preservative that prevents decay from fungi in above-ground applications. It is not intended to protect wood that is in contact with the ground. Where there is the potential for insect attack, a registered insecticide should also be used.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Insecticide
Organic Compound
Organochloride
Pesticide
Preservative
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈ClN₃O

Average Molecular Mass

291.776 g/mol

Monoisotopic Mass

291.114 g/mol

CAS Registry Number

94361-06-5

IUPAC Name

2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

Traditional Name

cyproconazole

SMILES

CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

InChI Key

UFNOUKDBUJZYDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:83748 )
cyclopropanes (CHEBI:83748 )
monochlorobenzenes (CHEBI:83748 )
triazoles (CHEBI:83748 )
Conazole fungicides (C18456 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Steroid Biosynthesis	SMP00023	map00100
Retinol Metabolism	SMP00074	map00830
Cell cycle	Not Available	map04110
Phenothiazines	Not Available	Not Available
Abc transporters	Not Available	map02010

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	3.08	ALOGPS
logP	2.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.34	ChemAxon
pKa (Strongest Basic)	2.26	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	5	ChemAxon
Refractivity	90.5 m³·mol⁻¹	ChemAxon
Polarizability	29.97 Å³	ChemAxon
Number of Rings	3	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	splash10-001u-9520000000-f9b3c74f2cb5fa662f04	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 - 45V, Positive	splash10-00fr-9500000000-b25e7d333b316200841a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dl-9280000000-515c24c9dcd7acf0e2c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00b9-8900000000-647dba73860cf9a4d93d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00b9-8900000000-0af873a7eb1b00cb8b34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00fr-9800000000-bd3de772039ecb5a7a1b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00dl-9270000000-ae88b982c7fb85c2fa61	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00fr-9500000000-44a0d42a5b70086dd5ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00b9-8900000000-18b8559c864db15685b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00fr-9800000000-f104cfb7f340e0606f36	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00b9-8900000000-e1738a6e92ad61a42eaf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9300000000-55b4d9282d82ec1968ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0900000000-bb1cf155e159b24ed455	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0900000000-05852a0f7ad2985514a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-a3f4d6a656051cd66042	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0900000000-83bbdf06fa1d9b7ffb98	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-077193517b154b2f6080	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0590000000-5848f6eb2b1b4e2d2bea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-4724a975c70e2bda63ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-0900000000-5ce6b4cfbdd115f781a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-0f75b98dbe0faecdb71e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1090000000-83b1025656378fa0b4cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9010000000-4a118aa9ab68109dbe03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9030000000-7e9f89092e666d3797ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9030000000-ced775e53cbe48f396de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-b2934f23e7925fb8b8e4	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

HMDB0250696

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

Cyproconazole (CHEM003452)

Structure for CHEM003452: Cyproconazole