ContaminantDB: Fenbufen

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:06 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016708

Identification

Common Name

Fenbufen

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
3-(4-Biphenylylcarbonyl)propionic acid	ChEBI
3-(4-Phenylbenzoyl)propionic acid	ChEBI
4-(4-Biphenylyl)-4-oxobutyric acid	ChEBI
4-Biphenyl-4-yl-4-oxobutanoic acid	ChEBI
gamma-oxo(1,1'-Biphenyl)-4-butanoic acid	ChEBI
3-(4-Biphenylylcarbonyl)propionate	Generator
3-(4-Phenylbenzoyl)propionate	Generator
4-(4-Biphenylyl)-4-oxobutyrate	Generator
4-Biphenyl-4-yl-4-oxobutanoate	Generator
g-oxo(1,1'-Biphenyl)-4-butanoate	Generator
g-oxo(1,1'-Biphenyl)-4-butanoic acid	Generator
gamma-oxo(1,1'-Biphenyl)-4-butanoate	Generator
Γ-oxo(1,1'-biphenyl)-4-butanoate	Generator
Γ-oxo(1,1'-biphenyl)-4-butanoic acid	Generator
Lederfen	MeSH
Cinopal	MeSH

Chemical Formula

C₁₆H₁₄O₃

Average Molecular Mass

254.281 g/mol

Monoisotopic Mass

254.094 g/mol

CAS Registry Number

36330-85-5

IUPAC Name

4-oxo-4-(4-phenylphenyl)butanoic acid

Traditional Name

fenbufen

SMILES

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

InChI Identifier

InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

InChI Key

ZPAKPRAICRBAOD-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
Biphenyl
Butyrophenone
Aryl alkyl ketone
Gamma-keto acid
Benzoyl
Benzenoid
Keto acid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biphenyls (CHEBI:31599 )
4-oxo monocarboxylic acid (CHEBI:31599 )

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	0.012 g/L	ALOGPS
logP	3.07	ALOGPS
logP	3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.49 m³·mol⁻¹	ChemAxon
Polarizability	27.47 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1910000000-193b196fc2e050e8f27c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-05nu-5910000000-f91ec96f1a16f6d0bbba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0f89-2900000000-b30afcea40626e90c194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0190000000-0d0f28a5fa7c852b06f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-1970000000-9c0a213301016dc1a1e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-4910000000-a198d704b4f4bd58bcf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-3f4cef288509b8af0743	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1190000000-94922d0f37e5e1b06475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zi9-5950000000-048f552f7222a6bee083	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0090000000-0a7b6fc611cc5ec17973	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-de7db555f004c229c5d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-0910000000-c2f9c0dd91a9b819f104	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0090000000-a5c8a98d3b5f9a2cedcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0290000000-28aa3a6c16ae61d0efdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-2910000000-d401b9eafab13cda753e	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

DB08981

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

Fenbufen

Chemspider ID

Not Available

ChEBI ID

31599

PubChem Compound ID

3335

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

Fenbufen (CHEM016708)

Structure for CHEM016708: Fenbufen