ContaminantDB: metabolite M27 of Dimethenamid-P

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:53:09 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043412

Identification

Common Name

metabolite M27 of Dimethenamid-P

Class

Small Molecule

Description

An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₂H₁₉NO₅S₂

Average Molecular Mass

321.410 g/mol

Monoisotopic Mass

321.070 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

Traditional Name

[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)carbamoyl]methanesulfonic acid

SMILES

COCC(C)N(C(=O)CS(O)(=O)=O)C1=C(C)SC=C1C

InChI Identifier

InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)

InChI Key

YMYKMSAZEZQEER-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Thiophene
Alkanesulfonic acid
Heteroaromatic compound
Carboxamide group
Dialkyl ether
Carboxylic acid derivative
Ether
Carbonyl group
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:83461 )
thiophenes (CHEBI:83461 )
ether (CHEBI:83461 )
aromatic amide (CHEBI:83461 )

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	0.35 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	1.58	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-0.79	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.05 m³·mol⁻¹	ChemAxon
Polarizability	31.36 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	splash10-0fkc-0049000000-9fbbce369937a9205ee5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0htc-4962000000-971f63360b5def5b166d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0400-4910000000-11b7711329ec3e6166e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-9108000000-a11c70ab3a94ed05e8d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-9021000000-37054c9394d5613b51d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9620000000-5edb03aeb6bfb8aff3f8	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

83461

PubChem Compound ID

6426850

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 M27 of Dimethenamid-P (CHEM043412)

Structure for CHEM043412: metabolite M27 of Dimethenamid-P