ContaminantDB: Oxycarboxin

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:37 UTC

Update Date

2026-03-26 20:55:35 UTC

Accession Number

CHEM008120

Identification

Common Name

Oxycarboxin

Class

Small Molecule

Description

An anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide 4,4-dioxide	ChEBI
Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide 4,4-dioxide	ChEBI
5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide 4,4-dioxide	MeSH
Plantvax	MeSH
Oxycarboxin	MeSH

Chemical Formula

C₁₂H₁₃NO₄S

Average Molecular Mass

267.300 g/mol

Monoisotopic Mass

267.057 g/mol

CAS Registry Number

5259-88-1

IUPAC Name

2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ⁶-oxathiine-3-carboximidic acid

Traditional Name

plant wax

SMILES

CC1=C(C(O)=NC2=CC=CC=C2)S(=O)(=O)CCO1

InChI Identifier

InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

InChI Key

AMEKQAFGQBKLKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
1,4-oxathiin
Sulfone
Vinylogous ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfone (CHEBI:7858 )
anilide (CHEBI:7858 )
oxacycle (CHEBI:7858 )
organosulfur heterocyclic compound (CHEBI:7858 )
anilide fungicide (CHEBI:7858 )
Amide fungicides (C10956 )

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	0.31 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	2.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.96 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.4 m³·mol⁻¹	ChemAxon
Polarizability	26.1 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	splash10-014l-5190000000-f3b0a3714b01c43f77cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-86d7fd126f899e7035b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-2c53d4bfe125c4484df7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01bj-0490000000-9892ffb9e6c2ccf9f6f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9800000000-859885200ccdada47805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-d0448723a7b158cb72d0	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

Oxycarboxin

Chemspider ID

Not Available

ChEBI ID

7858

PubChem Compound ID

21330

Kegg Compound ID

C10956

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=21587625

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=4772377

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=5441309

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=6732737

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6776177

Oxycarboxin (CHEM008120)

Structure for CHEM008120: Oxycarboxin