ContaminantDB: Quadrisol

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:58:47 UTC

Update Date

2016-11-09 01:16:10 UTC

Accession Number

CHEM020286

Identification

Common Name

Quadrisol

Class

Small Molecule

Description

A member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group.

Contaminant Sources

Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Cyclohexyl-alpha-methyl-1-naphthaleneacetic acid	ChEBI
4-Cyclohexyl-a-methyl-1-naphthaleneacetate	Generator
4-Cyclohexyl-a-methyl-1-naphthaleneacetic acid	Generator
4-Cyclohexyl-alpha-methyl-1-naphthaleneacetate	Generator
4-Cyclohexyl-α-methyl-1-naphthaleneacetate	Generator
4-Cyclohexyl-α-methyl-1-naphthaleneacetic acid	Generator
2-(4-Cyclohexyl-1-naphthyl)propanoate	Generator
(+-)-4-Cyclohexyl-alpha-methyl-1-naphthaleneacetic acid	ChEBI
(+-)-Vedaprofen	ChEBI
(RS)-Vedaprofen	ChEBI
DL-Vedaprofen	ChEBI
Racemic vedaprofen	ChEBI
Vedaprofene	ChEBI
Vedaprofeno	ChEBI
Vedaprofenum	ChEBI
(+-)-4-Cyclohexyl-a-methyl-1-naphthaleneacetate	Generator
(+-)-4-Cyclohexyl-a-methyl-1-naphthaleneacetic acid	Generator
(+-)-4-Cyclohexyl-alpha-methyl-1-naphthaleneacetate	Generator
(+-)-4-Cyclohexyl-α-methyl-1-naphthaleneacetate	Generator
(+-)-4-Cyclohexyl-α-methyl-1-naphthaleneacetic acid	Generator
2-(4-Cyclohexylnaphthalen-1-yl)propanoate	Generator
2-(4-Cyclohexyl-1-naphthalenyl)propanoic acid	MeSH
Vedaprofen	MeSH

Chemical Formula

C₁₉H₂₂O₂

Average Molecular Mass

282.383 g/mol

Monoisotopic Mass

282.162 g/mol

CAS Registry Number

71109-09-6

IUPAC Name

2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

Traditional Name

2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

SMILES

CC(C(O)=O)C1=CC=C(C2CCCCC2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)

InChI Key

VZUGVMQFWFVFBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:76284 )
naphthalenes (CHEBI:76284 )

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	0.00023 g/L	ALOGPS
logP	5.25	ALOGPS
logP	5.26	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.74	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	84.58 m³·mol⁻¹	ChemAxon
Polarizability	32.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-000j-1490000000-286ec4354d05b0d7fb51	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-6a2489e69d7d0e80b75c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nr-3090000000-352b226aa75196ae58c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k97-9460000000-5751f4f3a8faf70c9a8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-dc8ab5c1b55d85d018cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-0090000000-b47c3add6891430bee79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-6190000000-47378cdebb4af6049999	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

HMDB0259773

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

65131

ChEBI ID

76284

PubChem Compound ID

Not Available

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

Quadrisol (CHEM020286)

Structure for CHEM020286: Quadrisol