ContaminantDB: 1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:22:18 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045506

Identification

Common Name

1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀N₂O₂

Average Molecular Mass

474.604 g/mol

Monoisotopic Mass

474.231 g/mol

CAS Registry Number

41611-76-1

IUPAC Name

1,4-bis[(2-ethyl-6-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,4-bis[(2-ethyl-6-methylphenyl)amino]anthracene-9,10-dione

SMILES

CCC1=CC=CC(C)=C1NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC2=C(C)C=CC=C2CC)C=C1

InChI Identifier

InChI=1S/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3

InChI Key

NPJJGMRERPXCSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
Aniline or substituted anilines
Aminotoluene
Toluene
Monocyclic benzene moiety
Vinylogous amide
Ketone
Secondary amine
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	6.8e-05 g/L	ALOGPS
logP	6.56	ALOGPS
logP	11.34	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	18.57	ChemAxon
pKa (Strongest Basic)	-0.058	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.49 m³·mol⁻¹	ChemAxon
Polarizability	54.38 Å³	ChemAxon
Number of Rings	5	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-ccfea35cca5b203e9c3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016u-0706900000-8399200e49115017d147	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-3955100000-fefbece408ab393ae691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-aa77b50dcf1073335a3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0002900000-91a75d94f06c8c7e903c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05q9-0619500000-c56627352ff00d80843e	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

6451771

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

1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone (CHEM045506)

Structure for CHEM045506: 1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone