ContaminantDB: Tolciclate

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:23:35 UTC

Update Date

2016-11-09 01:16:16 UTC

Accession Number

CHEM020753

Identification

Common Name

Tolciclate

Class

Small Molecule

Description

Tolciclate (INN) is an antifungal medication.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Tolciclic acid	Generator
Fungifos	MeSH
O-(1,2,3,4-Tetrahydro-1,4-methanonaphthalen-6- yl) m-N-dimethylthiocarbanilate	MeSH
Kilmicen	MeSH
K-9147Tolciclate	ChEMBL
K-9147Tolciclic acid	Generator

Chemical Formula

C₂₀H₂₁NOS

Average Molecular Mass

323.450 g/mol

Monoisotopic Mass

323.134 g/mol

CAS Registry Number

50838-36-3

IUPAC Name

N-methyl-N-(3-methylphenyl)-1-{tricyclo[6.2.1.0²,⁷]undeca-2(7),3,5-trien-4-yloxy}methanethioamide

Traditional Name

tolciclate

SMILES

CN(C(=S)OC1=CC2=C(C=C1)C1CCC2C1)C1=CC=CC(C)=C1

InChI Identifier

InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3

InChI Key

CANCCLAKQQHLNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Indane
Toluene
Monocyclic benzene moiety
Thiocarbamic acid ester
Thiocarbamic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.00037 g/L	ALOGPS
logP	5.38	ALOGPS
logP	5.87	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	0.076	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.65 m³·mol⁻¹	ChemAxon
Polarizability	35.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-00di-0109000000-66181fdb6d42e07c77d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0932000000-994258819dfd841686f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-5900000000-a0ccbe1f649568b1aa86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0369000000-596486b697e3614b1ab7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1931000000-8359a10ea8f0d12b4400	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-6900000000-f4b27dfcc154c6ed05b9	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

Tolciclate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5506

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

Tolciclate (CHEM020753)

Structure for CHEM020753: Tolciclate