ContaminantDB: Fipronil RPA 200766

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:17:55 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043811

Identification

Common Name

Fipronil RPA 200766

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

Not Available

Chemical Formula

C₁₂H₆Cl₂F₆N₄O₂S

Average Molecular Mass

455.160 g/mol

Monoisotopic Mass

453.949 g/mol

CAS Registry Number

205650-69-7

IUPAC Name

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carboximidic acid

Traditional Name

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinylpyrazole-3-carboximidic acid

SMILES

NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(O)=N)S(=O)C(F)(F)F

InChI Identifier

InChI=1S/C12H6Cl2F6N4O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)24-9(21)8(6(23-24)10(22)25)27(26)12(18,19)20/h1-2H,21H2,(H2,22,25)

InChI Key

OPPWTDFHAFPGOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Trifluoromethylbenzene
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Trihalomethane
Carboxamide group
Sulfoxide
Primary carboxylic acid amide
Carboxylic acid derivative
Sulfinyl compound
Azacycle
Alkyl fluoride
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Hydrocarbon derivative
Halomethane
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.046 g/L	ALOGPS
logP	3.67	ALOGPS
logP	4.08	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.96 m³·mol⁻¹	ChemAxon
Polarizability	33.29 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	splash10-0udi-0010900000-c4a7e1d3c422ec24431b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0902800000-efe1793b4f85a50cc61b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-1190000000-29d712a63921e8c69931	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-54000e5be7a72823f82a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0110900000-a0b771a52afa4625adaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016u-9050000000-80484ba8312356da6e4c	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

9933690

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

Fipronil RPA 200766 (CHEM043811)

Structure for CHEM043811: Fipronil RPA 200766