ContaminantDB: Thenylchlor

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:32 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008118

Identification

Common Name

Thenylchlor

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NSK-850	Kegg

Chemical Formula

C₁₆H₁₈ClNO₂S

Average Molecular Mass

323.840 g/mol

Monoisotopic Mass

323.075 g/mol

CAS Registry Number

96491-05-3

IUPAC Name

2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]acetamide

Traditional Name

haloxyfop-P

SMILES

COC1=C(CN(C(=O)CCl)C2=C(C)C=CC=C2C)SC=C1

InChI Identifier

InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3

InChI Key

KDWQYMVPYJGPHS-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
Xylene
M-xylene
Alkyl aryl ether
Tertiary carboxylic acid amide
Thiophene
Heteroaromatic compound
Chloroacetamide
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl chloride
Organic oxygen compound
Alkyl halide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

anilide (CHEBI:9520 )
Anilide herbicides (C10959 )

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	0.0047 g/L	ALOGPS
logP	3.57	ALOGPS
logP	4.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	16.75	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.84 m³·mol⁻¹	ChemAxon
Polarizability	32.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0019000000-ba8d549ae4717bc719ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-3397000000-63e2da5c63a409e12f60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2950000000-cf5915aad12f2356d456	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1019000000-43a6b58f8048f40b1926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9176000000-ed1806a3737b8badba36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9850000000-0bc93f0df59ba513cea0	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

443036

Kegg Compound ID

C10959

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thenylchlor (CHEM008118)

Structure for CHEM008118: Thenylchlor