ContaminantDB: Leucomalachite green

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:14:45 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017326

Identification

Common Name

Leucomalachite green

Class

Small Molecule

Description

Malachite green is an organic compound that is used as a dyestuff and controversially as an antimicrobial in aquaculture. Malachite green is traditionally used as a dye for materials such as silk, leather, and paper. Despite its name the dye is not prepared from the mineral malachite; the name just comes from the similarity of color.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,4'-Benzylidenebis(N,N-dimethylaniline)	MeSH
Leucomalachite green	MeSH

Chemical Formula

C₂₃H₂₆N₂

Average Molecular Mass

330.475 g/mol

Monoisotopic Mass

330.210 g/mol

CAS Registry Number

129-73-7

IUPAC Name

4-{[4-(dimethylamino)phenyl](phenyl)methyl}-N,N-dimethylaniline

Traditional Name

4-{[4-(dimethylamino)phenyl](phenyl)methyl}-N,N-dimethylaniline

SMILES

CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3

InChI Key

WZKXBGJNNCGHIC-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
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Monocyclic benzene moiety
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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	0.0035 g/L	ALOGPS
logP	6.03	ALOGPS
logP	5.7	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	5.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.3 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	3	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wn9-1297000000-ef8d7ccdc9d2852b282d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00dr-0590000000-a34c85eab928cc87eea1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - -1V, Positive	splash10-015i-0069000000-539107cba334a9607ed2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-0290000000-2e34426254a895058f63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-0191000000-9eaa68fab362f801fe45	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-0290000000-fd6494437bb56a400cfe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0009000000-21f3eee5074c8a8eac04	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00dr-0590000000-0c5d054b912f65fba26e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0019000000-97bc71d0121368029120	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000i-0093000000-331300f019cbc905901f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0019000000-094232e4bb7b296338ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0059000000-c922787a5f742ca8989f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-1192000000-4217a864d825d2a44f63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-06ca6290185c0849a6f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0019000000-2c80670263ffa0232449	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0hb9-4789000000-abc664394ccd0d3116f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-40384ef72ba5cab33d4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0029000000-320499326f78529e0edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-1679000000-cdc51b0ebdf8f73ed840	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-a0cb6ec44e988189cb67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1209000000-06b559d0a4ebe4c936ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-4940000000-1e4cfa5030f405d2dbb4	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

HMDB0254033

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

Malachite green

Chemspider ID

60551

ChEBI ID

Not Available

PubChem Compound ID

67215

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

Leucomalachite green (CHEM017326)

Structure for CHEM017326: Leucomalachite green