ContaminantDB: Tolylfluanid DMST (AE F033672)

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:08:10 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042730

Identification

Common Name

Tolylfluanid DMST (AE F033672)

Class

Small Molecule

Description

A member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
DMTST	ChEBI
N,N-Dimethyl-n'-p-tolylsulphamide	ChEBI
Dimethyl[(4-methylphenyl)sulphamoyl]amine	Generator

Chemical Formula

C₉H₁₄N₂O₂S

Average Molecular Mass

214.280 g/mol

Monoisotopic Mass

214.078 g/mol

CAS Registry Number

66840-71-9

IUPAC Name

dimethyl[(4-methylphenyl)sulfamoyl]amine

Traditional Name

dimethyl[(4-methylphenyl)sulfamoyl]amine

SMILES

CN(C)S(=O)(=O)NC1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3

InChI Key

UDCDOJQOXWCCSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Sulfanilide
Toluene
Sulfuric acid diamide
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfamides (CHEBI:83470 )

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	1.12 g/L	ALOGPS
logP	1.51	ALOGPS
logP	0.85	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-0.093	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.35 m³·mol⁻¹	ChemAxon
Polarizability	22.32 Å³	ChemAxon
Number of Rings	1	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-5490000000-eba39cd26b06b69f53e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-6b5b185c3a66df2e5a8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-ce5196127faa6ee2243e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0290000000-3cf26dca2dbe56955bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c03-3940000000-26d09015a5a5a4e0265a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9200000000-4b63bd673383a8500269	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

83470

PubChem Compound ID

738302

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tolylfluanid DMST (AE F033672) (CHEM042730)

Structure for CHEM042730: Tolylfluanid DMST (AE F033672)