ContaminantDB: Plifenat

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:35:42 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM008016

Identification

Common Name

Plifenat

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,2-Trichloro-1-(3,4-dichlorophenyl)ethyl acetic acid	Generator
2,2,2-trichloro-1-(3,4-Dichlorophenyl)ethyl acetate	MeSH
Penfenate	MeSH
Plifenate	MeSH

Chemical Formula

C₁₀H₇Cl₅O₂

Average Molecular Mass

336.410 g/mol

Monoisotopic Mass

333.889 g/mol

CAS Registry Number

21757-82-4

IUPAC Name

2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate

Traditional Name

2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate

SMILES

CC(=O)OC(C1=CC(Cl)=C(Cl)C=C1)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3

InChI Key

FSGNOVKGEXRRHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl chloride
Organohalogen compound
Organochloride
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	0.00024 g/L	ALOGPS
logP	5.04	ALOGPS
logP	4.49	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.26 m³·mol⁻¹	ChemAxon
Polarizability	28.26 Å³	ChemAxon
Number of Rings	1	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	splash10-001i-0049000000-22419d548a6134c280d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-0095000000-db26f3268220f0551af2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-2690000000-7fe7c390f99b53bf94d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-0049000000-222f8abfe1998b4dc8e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-1295000000-8a55e006686198747297	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-2390000000-e4e5917c62e8370afe63	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

89040

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

Plifenat (CHEM008016)

Structure for CHEM008016: Plifenat