ContaminantDB: Acifluorfen, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:50:50 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004554

Identification

Common Name

Acifluorfen, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid	Generator
Acifluorfen, sodium salt	MeSH
5-(2-chloro-4-Trifluoromethylphenoxy)-2-nitrobenzoic acid	MeSH
Blazer	MeSH
Acifluorfen	MeSH
Scifluorfen	MeSH
Acifluorfen, calcium salt	MeSH
5-(2-chloro-4-(Trifluoromethyl)phenoxy)-2-nitrobenzoate	MeSH
Acifluorfen, potassium salt	MeSH

Chemical Formula

C₁₄H₆ClF₃NNaO₅

Average Molecular Mass

383.640 g/mol

Monoisotopic Mass

382.978 g/mol

CAS Registry Number

62476-59-9

IUPAC Name

sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

Traditional Name

sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

SMILES

[Na+].[O-]C(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

InChI Identifier

InChI=1S/C14H7ClF3NO5.Na/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;/h1-6H,(H,20,21);/q;+1/p-1

InChI Key

RVULBHWZFCBODE-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Nitrobenzoate
Diaryl ether
Trifluoromethylbenzene
Nitrobenzene
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Nitroaromatic compound
Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid salt
Organic nitro compound
C-nitro compound
Organic metal halide
Carboxylic acid derivative
Carboxylic acid
Organic alkali metal salt
Ether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic salt
Organic oxygen compound
Organic sodium salt
Organic nitrogen compound
Organopnictogen compound
Alkyl fluoride
Organic oxide
Alkyl halide
Organohalogen compound
Hydrocarbon derivative
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen 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	0.0014 g/L	ALOGPS
logP	4.17	ALOGPS
logP	4.55	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.5 m³·mol⁻¹	ChemAxon
Polarizability	27.95 Å³	ChemAxon
Number of Rings	2	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	splash10-001i-0009000000-73e172917e0d0f97ea1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0009000000-8a608583b9ee9581aca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxv-5591000000-ae5e46d6194a100dab54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-ecfb48cddb58052ee27c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-fcd53de1e193e2ab02f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-0449000000-2ecc6989ac47a2e01bed	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

44072

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

Acifluorfen, sodium salt (CHEM004554)

Structure for CHEM004554: Acifluorfen, sodium salt