ContaminantDB: Penoxsulam

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:53 UTC

Update Date

2016-11-09 01:08:59 UTC

Accession Number

CHEM002859

Identification

Common Name

Penoxsulam

Class

Small Molecule

Description

Penoxsulam, also sold under the brand name Granite, is an acetolactate synthase inhibitor herbicide developed in the mid-2000s. This substance is designed to control existing broadleaf weeds and similar plants in lawns, rice fields and cereal crops.

Contaminant Sources

STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amide
Ether
Herbicide
Organic Compound
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄F₅N₅O₅S

Average Molecular Mass

483.370 g/mol

Monoisotopic Mass

483.064 g/mol

CAS Registry Number

219714-96-2

IUPAC Name

2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide

Traditional Name

2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzenesulfonamide

SMILES

COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12

InChI Identifier

InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

InChI Key

SYJGKVOENHZYMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Trifluoromethylbenzene
Benzenesulfonyl group
Triazolopyrimidine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Triazole
1,2,4-triazole
Heteroaromatic compound
Aminosulfonyl compound
Ether
Organoheterocyclic compound
Azacycle
Alkyl halide
Alkyl fluoride
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

triazolopyrimidines (CHEBI:81776 )
Amide herbicides (C18481 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

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	0.11 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.69	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.94 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.12 m³·mol⁻¹	ChemAxon
Polarizability	39.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v4l-2231900000-da5b1a5df8825b4b942f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-08fr-4931000000-9b57e6dbdc1a8cb9f71e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-03di-4930000000-444d3cb3077120354007	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03dj-6920000000-31a858b8544a7fe502a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-03dj-5920000000-568f2d2489bb4ffbc802	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-03yj-8910000000-48471728ea79387c03b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-052r-3900000000-fde46eb03ef23a42efbf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-01si-6937600000-24abcbe8daf4fe1be8ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-001i-0000900000-88dfa08f44c625cd9ecd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-052r-3900000000-1d1e4754ddae974ae1f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0abi-7900000000-9969a20d7bcb57b95e3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0900200000-333d87663d28c7893bc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0000900000-6d301d0ed286eb891037	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0002-0900000000-7993f81f29b4fc8cc177	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0hgd-1900000000-bfa7b023a3c9de2ca28f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-3010900000-e7b278652ebb4adef6f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1372900000-303b4f729ec993e90565	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9612100000-b49a755fcde1644eb94f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-0000900000-25dd86feec1a7c84bd43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9012800000-5e5237bb70d35d16689b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9101000000-0babeb528d4f2e64eb00	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

HMDB0256242

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

9959655

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C18481

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Penoxsulam (CHEM002859)

Structure for CHEM002859: Penoxsulam