ContaminantDB: Penconazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:59 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008063

Identification

Common Name

Penconazole

Class

Small Molecule

Description

A member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,4-dichloro-beta-Propylphenethyl)-1H-1,2,4-triazole	MeSH
Penconazole	MeSH

Chemical Formula

C₁₃H₁₅Cl₂N₃

Average Molecular Mass

284.180 g/mol

Monoisotopic Mass

283.064 g/mol

CAS Registry Number

66246-88-6

IUPAC Name

1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

Traditional Name

penconazole

SMILES

CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

InChI Key

WKBPZYKAUNRMKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Aryl halide
Aryl chloride
Heteroaromatic compound
1,2,4-triazole
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dichlorobenzene (CHEBI:83993 )
triazoles (CHEBI:83993 )
Conazole fungicides (C18801 )

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	0.022 g/L	ALOGPS
logP	4.41	ALOGPS
logP	4.19	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	2.28	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	86.79 m³·mol⁻¹	ChemAxon
Polarizability	28.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-005c-9140000000-82a796cdd68a8c1164d4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-7190000000-5b2bc90d617f72bf3568	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4i-2900000000-57512d597f7af0a15db1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-3900000000-ecf54777b4dd88d1d188	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-08mi-9100000000-a3f6ca9faecb2304f7fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ab9-7900000000-c55aaba9c77384c06c59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-05fr-6900000000-71a489bcd9044b57fb72	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-001i-0290000000-86122fddffe65152891c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-9300000000-4bae8fdc89155a0d3bac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-08mi-9100000000-6539835e2275d19464c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-08mi-9100000000-42fbb924145b35e136fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-05fr-9700000000-e71df980e465c1b1da67	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0920000000-d47255efba65e9b1ad7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-4090000000-96bf728413cb88684136	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-00di-0920000000-7b7280d1950f37a27507	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-7190000000-3cce356b30f6e5c3fafb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-9300000000-2cf86aaa4e8fd654f414	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-0920000000-2016fff58660e3af5ac8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-05fr-8900000000-4995d3874570aac13a79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0ab9-5900000000-b16a79bb1d4ee40a0ec7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-be24772f17a1b377fb0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-0090000000-9758963488d7b7f665e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-9320000000-c9ba9fac5fc5e91b701f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-9070000000-f1ee1d49a94020bb6f9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9060000000-d63aa2c51c8db0505cdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-dc6707a47e45293190a2	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

HMDB0256219

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

82796

ChEBI ID

83993

PubChem Compound ID

Not Available

Kegg Compound ID

C18801

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Penconazole (CHEM008063)

Structure for CHEM008063: Penconazole