ContaminantDB: Probenazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:36:07 UTC

Update Date

2026-03-26 20:00:21 UTC

Accession Number

CHEM008031

Identification

Common Name

Probenazole

Class

Small Molecule

Description

A member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-(2-Propen-1-yloxy)-1,2-benzisothiazole 1,1-dioxide	ChEBI
3-(2-Propenyloxy)-1,2-benzisothiazole 1,1-dioxide	ChEBI
3-Allyloxy-1,2-benz[D]isothiazole 1,1-dioxide	ChEBI
Oryzemate	MeSH
3-Allyloxy-1,2-benzoisothiazole-1,1-dioxide	MeSH
Probenazole	MeSH

Chemical Formula

C₁₀H₉NO₃S

Average Molecular Mass

223.250 g/mol

Monoisotopic Mass

223.030 g/mol

CAS Registry Number

27605-76-1

IUPAC Name

3-(prop-2-en-1-yloxy)-1λ⁶,2-benzothiazole-1,1-dione

Traditional Name

probenazole

SMILES

C=CCOC1=NS(=O)(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2

InChI Key

WHHIPMZEDGBUCC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,2-benzothiazole
Benzenoid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:81778 )
sulfone (CHEBI:81778 )
benzothiazole fungicide (CHEBI:81778 )
1,2-benzisothiazole (CHEBI:81778 )
Pesticides (C18483 )

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	0.29 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.66	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.63 m³·mol⁻¹	ChemAxon
Polarizability	21.53 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-37ccaf9cad093f9610c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9850000000-1cfad8f6aaa1131dccaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-3900000000-79c600c0247ba9160535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0190000000-51c5486d27dfb527e07e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-7970000000-989cade72db1db12b715	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9400000000-06b8719e7b01bca0e447	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

Not Available

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

Not Available

ChEBI ID

81778

PubChem Compound ID

91587

Kegg Compound ID

C18483

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11169191

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16529792

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19799551

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21110127

Probenazole (CHEM008031)

Structure for CHEM008031: Probenazole