ContaminantDB: Tocanfil

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:24:43 UTC

Update Date

2016-11-09 01:16:16 UTC

Accession Number

CHEM020773

Identification

Common Name

Tocanfil

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
2,2,3-Trimethyl-3-{[1-(4-methylphenyl)ethoxy]carbonyl}cyclopentane-1-carboxylate; 2-[(2-hydroxyethyl)amino]ethan-1-ol	Generator
Tocamphyl	MeSH

Chemical Formula

C₂₃H₃₇NO₆

Average Molecular Mass

423.550 g/mol

Monoisotopic Mass

423.262 g/mol

CAS Registry Number

5634-42-4

IUPAC Name

2,2,3-trimethyl-3-{[1-(4-methylphenyl)ethoxy]carbonyl}cyclopentane-1-carboxylic acid; 2-[(2-hydroxyethyl)amino]ethan-1-ol

Traditional Name

2,2,3-trimethyl-3-{[1-(4-methylphenyl)ethoxy]carbonyl}cyclopentane-1-carboxylic acid; diethanolamine

SMILES

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

InChI Identifier

InChI=1S/C19H26O4.C4H11NO2/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4;6-3-1-5-2-4-7/h6-9,13,15H,10-11H2,1-5H3,(H,20,21);5-7H,1-4H2

InChI Key

WSEQDEFUEFCRLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Toluene
Dicarboxylic acid or derivatives
Carboxylic acid ester
1,2-aminoalcohol
Alkanolamine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic oxide
Amine
Organic oxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.012 g/L	ALOGPS
logP	3.83	ALOGPS
logP	4.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.85 m³·mol⁻¹	ChemAxon
Polarizability	34.84 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-2b5db6770f9cf83fda5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-2b5db6770f9cf83fda5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000900000-2b5db6770f9cf83fda5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-8bffb314ba495a7c609a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-8bffb314ba495a7c609a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-8bffb314ba495a7c609a	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

21853

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

Tocanfil (CHEM020773)

Structure for CHEM020773: Tocanfil