ContaminantDB: Propargite

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (41)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:54 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002868

Identification

Common Name

Propargite

Class

Small Molecule

Description

Propargite (IUPAC name 2-(4-tert-butylphenoxy)cyclohexyl prop-2-yne-1-sulfonate, trade names Omite and Comite) is a pesticide used to kill mites (an acaricide). Symptoms of exposure and poisoning to it are eye and skin irritation, as well as sensitization. It is highly toxic to amphibians, fish, and zooplankton, as well as having potential carcinogenity.

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

Acaricide
Ester
Ether
Lachrymator
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite	ChEBI
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite	ChEBI
2-(p-t-Butylphenoxy)cyclohexyl propargyl sulfite	ChEBI
2-(p-Tert-butylphenoxy)cyclohexyl 2-propynyl sulfite	ChEBI
2-(p-Tert-butylphenoxy)cyclohexyl propargyl sulfite	ChEBI
BPPS	ChEBI
2-(p-t-Butylphenoxy)cyclohexyl propargyl sulphite	Generator
2-(p-Tert-butylphenoxy)cyclohexyl 2-propynyl sulphite	Generator
2-(p-Tert-butylphenoxy)cyclohexyl propargyl sulphite	Generator
2-(4-Tert-butylphenoxy)cyclohexyl-2-propynyl sulfite	MeSH
Comite	MeSH
Omite	MeSH
Omait	MeSH
Omite-CR	MeSH

Chemical Formula

C₁₉H₂₆O₄S

Average Molecular Mass

350.472 g/mol

Monoisotopic Mass

350.155 g/mol

CAS Registry Number

2312-35-8

IUPAC Name

2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

Traditional Name

comite

SMILES

CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

InChI Identifier

InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

InChI Key

ZYHMJXZULPZUED-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Acetylide
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

terminal acetylenic compound (CHEBI:39300 )
sulfite ester (CHEBI:39300 )
Acaricides (C18602 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

sulfite ester acaricide

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	0.017 g/L	ALOGPS
logP	3.94	ALOGPS
logP	4.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.17 m³·mol⁻¹	ChemAxon
Polarizability	39.18 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1059000000-57f38b3e23fbfcfb3a41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-2289000000-d2296c914158f1d61bbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9500000000-b771e7296d87ce5d578f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0129000000-ca111cd04513989f9085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-7897000000-9684914e1c956d336c1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-221a9dfd5724de600a14	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000i-5910000000-f07c58e2a74476a6e897	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 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

HMDB0256819

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

Propargite

Chemspider ID

4767

ChEBI ID

39300

PubChem Compound ID

Not Available

Kegg Compound ID

C18602

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Propargite (CHEM002868)

Structure for CHEM002868: Propargite