ContaminantDB: Clinofibrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:51:12 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019140

Identification

Common Name

Clinofibrate

Class

Small Molecule

Description

Clinofibrate is a fibrate drug sold and marketed in Japan.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lipoclin	Kegg
Clinofibric acid	Generator
2-[4-[1-[4-(2-Carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoate	Generator
Clinofibrate, (r,r)-(+)-isomer	MeSH
Clinofibrate, (r,s)-isomer	MeSH
Clinofibrate, (r,r)-(-)-isomer	MeSH
1,1-Bis(4'-(1''-carboxy-1''-methylpropoxy)phenyl)cyclohexane	MeSH
Clinofibrate, (r,r)-(+-)-isomer	MeSH
Clinofibrate	MeSH
2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoate	Generator

Chemical Formula

C₂₈H₃₆O₆

Average Molecular Mass

468.590 g/mol

Monoisotopic Mass

468.251 g/mol

CAS Registry Number

30299-08-2

IUPAC Name

2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid

Traditional Name

clinofibrate

SMILES

CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)

InChI Key

BMOVQUBVGICXQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.00023 g/L	ALOGPS
logP	5.75	ALOGPS
logP	7.21	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.87 m³·mol⁻¹	ChemAxon
Polarizability	52.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-016r-3029700000-9e952bb8506e1ea9909f	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 (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0002900000-87c3f16892f6a0bb8167	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-8249800000-61b9e7efcdb9531674e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-6193200000-513ef5faacf1e4535b91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0001900000-f8a03d79d619632f5e30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00xr-0019300000-a9b1aaff0b3e28b6afe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0092000000-3538ea3bffab82196917	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01di-0007900000-44bfb1d643ce756f2085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-3109200000-dee8de635768adf3b6d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4129100000-e4e3b2416f5b15174b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0093200000-e6cdb9d146f668150356	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-3089000000-58070ebff63d0b985194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-a2fa559fac3074e20df7	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

DB09006

HMDB ID

HMDB0250325

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

Clinofibrate

Chemspider ID

2685

ChEBI ID

Not Available

PubChem Compound ID

2787

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

Clinofibrate (CHEM019140)

Structure for CHEM019140: Clinofibrate