ContaminantDB: metabolite CGA 369873 of Dimethachlor

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:53:07 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043411

Identification

Common Name

metabolite CGA 369873 of Dimethachlor

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2,6-Dimethylphenyl)-2-sulfoethanimidate	Generator
N-(2,6-Dimethylphenyl)-2-sulphoethanimidate	Generator
N-(2,6-Dimethylphenyl)-2-sulphoethanimidic acid	Generator

Chemical Formula

C₁₀H₁₃NO₄S

Average Molecular Mass

243.280 g/mol

Monoisotopic Mass

243.057 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-(2,6-dimethylphenyl)-2-sulfoethanimidic acid

Traditional Name

N-(2,6-dimethylphenyl)-2-sulfoethanimidic acid

SMILES

CC1=CC=CC(C)=C1N=C(O)CS(O)(=O)=O

InChI Identifier

InChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15)

InChI Key

ZNKNVJGSYJFDHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Alkanesulfonic acid
Sulfonyl
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.32 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	2.25	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	0.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.96 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.1 m³·mol⁻¹	ChemAxon
Polarizability	23.44 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	splash10-0006-3290000000-5f7accec299bb757e6ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2910000000-988962b11805da6a5b0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9600000000-fdf21751a0a6f8df4dd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-6290000000-9d559b949ff20774d41e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-9120000000-987b6869d37e959a58b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0g7i-5900000000-4b4e763a6795d9495d06	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

Not Available

PubChem Compound ID

Not Available

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

metabolite CGA 369873 of Dimethachlor (CHEM043411)

Structure for CHEM043411: metabolite CGA 369873 of Dimethachlor