ContaminantDB: Xenalipin

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:48:41 UTC

Update Date

2016-11-09 01:15:55 UTC

Accession Number

CHEM019089

Identification

Common Name

Xenalipin

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylate	Generator
BW-207U	ChEMBL
2-[4-(Trifluoromethyl)phenyl]benzoate	Generator
4'-Trifluoromethyl-2-biphenylcarboxylic acid	MeSH
Xenalipin	MeSH

Chemical Formula

C₁₄H₉F₃O₂

Average Molecular Mass

266.219 g/mol

Monoisotopic Mass

266.055 g/mol

CAS Registry Number

84392-17-6

IUPAC Name

4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid

Traditional Name

4'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid

SMILES

OC(=O)C1=CC=CC=C1C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)

InChI Key

IQOMYCGTGFGDFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Trifluoromethylbenzene
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl halide
Alkyl fluoride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organofluoride
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	0.014 g/L	ALOGPS
logP	4.09	ALOGPS
logP	4.16	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.42 m³·mol⁻¹	ChemAxon
Polarizability	23.41 Å³	ChemAxon
Number of Rings	2	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	splash10-014i-0090000000-5800878102a44863b375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0090000000-948ef413f605566ea87f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-3980000000-4495895bbbc19a685ea8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-41509cf17d86f9ab70c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-0090000000-cb716590e41e70050a10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0290000000-1ffa83e050e3a05fee82	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

55251

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

Xenalipin (CHEM019089)

Structure for CHEM019089: Xenalipin