ContaminantDB: metabolite NOA 413173 of S-Metolachlor

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:53:58 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043431

Identification

Common Name

metabolite NOA 413173 of S-Metolachlor

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(S)-2-(N-(2-Ethyl-6-methylphenyl)-2-sulfoacetamido)propanoate	Generator
(S)-2-(N-(2-Ethyl-6-methylphenyl)-2-sulphoacetamido)propanoate	Generator
(S)-2-(N-(2-Ethyl-6-methylphenyl)-2-sulphoacetamido)propanoic acid	Generator
2-[N-(2-Ethyl-6-methylphenyl)-2-sulfoacetamido]propanoate	Generator
2-[N-(2-Ethyl-6-methylphenyl)-2-sulphoacetamido]propanoate	Generator
2-[N-(2-Ethyl-6-methylphenyl)-2-sulphoacetamido]propanoic acid	Generator

Chemical Formula

C₁₄H₁₉NO₆S

Average Molecular Mass

329.370 g/mol

Monoisotopic Mass

329.093 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[N-(2-ethyl-6-methylphenyl)-2-sulfoacetamido]propanoic acid

Traditional Name

2-[N-(2-ethyl-6-methylphenyl)-2-sulfoacetamido]propanoic acid

SMILES

CCC1=CC=CC(C)=C1N(C(C)C(O)=O)C(=O)CS(O)(=O)=O

InChI Identifier

InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)

InChI Key

WOXWIWNBIJDJHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Alanine or derivatives
Anilide
Toluene
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Alkanesulfonic acid
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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	0.19 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.79	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-0.88	ChemAxon
pKa (Strongest Basic)	-8.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	31.7 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	splash10-01q9-0149000000-d436c9372477723bec3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03l0-3951000000-819ba7db3ef690e31d5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0j4i-3920000000-3a8d41caf5f109fa557a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-6019000000-9a65bd371ab709cf3d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-9032000000-73a5a050b5f4a589ae63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05gi-9410000000-5e565eea8a7763944ac9	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

124040761

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 NOA 413173 of S-Metolachlor (CHEM043431)

Structure for CHEM043431: metabolite NOA 413173 of S-Metolachlor