ContaminantDB: Fluanisone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:18:09 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018512

Identification

Common Name

Fluanisone

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
MD 2028	ChEMBL
R 2167	ChEMBL
R 2028	ChEMBL
Fluanisone dihydrochloride	MeSH
Haloanizone	MeSH
Fluanisone monohydrochloride	MeSH
Haloanisone	MeSH

Chemical Formula

C₂₁H₂₅FN₂O₂

Average Molecular Mass

356.441 g/mol

Monoisotopic Mass

356.190 g/mol

CAS Registry Number

1480-19-9

IUPAC Name

1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

Traditional Name

fluanisone

SMILES

COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

InChI Key

IRYFCWPNDIUQOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpiperazine
N-arylpiperazine
Phenylbutylamine
Butyrophenone
Aminophenyl ether
Methoxyaniline
Tertiary aliphatic/aromatic amine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Alkyl aryl ether
Halobenzene
N-alkylpiperazine
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Gamma-aminoketone
Benzenoid
Piperazine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Amine
Organopnictogen compound
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	0.091 g/L	ALOGPS
logP	3.82	ALOGPS
logP	3.67	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.57 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1931000000-d5d8d1992e620e8897ec	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-01b9-3911100000-7e103af3aff2bcfff723	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0109000000-49dc86a4e8a7604f1d28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar0-1779000000-1a3e3442c4d3f2521624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-5920000000-dca486915ff5e86abbcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-be3abd9866b10c1cccce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0109000000-0352aee7c3726bb507cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002p-5902000000-534d2fd1d9f0daf37e16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0409000000-7d91830e5414b6ecce87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0avi-0927000000-3f808c1b4e916e53393f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-2911000000-9d1d1dc3fd1372a25396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-c593899c61dc93444609	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a70-0119000000-5d615ab6a98628c7d3cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-2679000000-9fa500d004d566f48698	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

DB13665

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

Fluanisone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

15139

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

Fluanisone (CHEM018512)

Structure for CHEM018512: Fluanisone