ContaminantDB: Substituted triphenylmethane

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:53:22 UTC

Update Date

2016-11-09 01:13:52 UTC

Accession Number

CHEM008834

Identification

Common Name

Substituted triphenylmethane

Class

Small Molecule

Description

A triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1',1''-Methylidynetrisbenzene	ChEBI
1,1,1-Triphenylmethane	ChEBI
Tritane	ChEBI
Triphenylmethane	MeSH

Chemical Formula

C₁₉H₁₆

Average Molecular Mass

244.337 g/mol

Monoisotopic Mass

244.125 g/mol

CAS Registry Number

101974

IUPAC Name

(diphenylmethyl)benzene

Traditional Name

triphenylmethane

SMILES

C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H

InChI Key

AAAQKTZKLRYKHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

triarylmethane (CHEBI:76212 )

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	0.0001 g/L	ALOGPS
logP	5.53	ALOGPS
logP	5.49	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.44 m³·mol⁻¹	ChemAxon
Polarizability	28.44 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	splash10-014l-3790000000-a6701db3b38197c205a8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-a5afbff47e7e93a49317	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0190000000-7ad2d72248cd23e6a81f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3950000000-e2e3a82de62436dc2bff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-4d4161bd6d9807684f04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-f3d5eb22ca5e005453c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-8490000000-3eab9578fef0be254d9c	Spectrum