ContaminantDB: 1,4-bis(isopropylamino)anthraquinone

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

Record Information

Version

1.0

Creation Date

2016-05-19 05:05:28 UTC

Update Date

2016-11-09 01:15:17 UTC

Accession Number

CHEM015821

Identification

Common Name

1,4-bis(isopropylamino)anthraquinone

Class

Small Molecule

Description

Oil Blue A is a blue anthraquinone dye used for colouring certain plastics such as polystyrene and acrylic resins, as well as other materials such as petroleum and inks. It has good resistance to light.

Contaminant Sources

OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Oil blue a	MeSH
1,4-Bis(isopropylamino)anthraquinone	MeSH

Chemical Formula

C₂₀H₂₂N₂O₂

Average Molecular Mass

322.408 g/mol

Monoisotopic Mass

322.168 g/mol

CAS Registry Number

14233-37-5

IUPAC Name

1,4-bis[(propan-2-yl)amino]-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,4-bis(isopropylamino)anthracene-9,10-dione

SMILES

CC(C)NC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC(C)C)C=C1

InChI Identifier

InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3

InChI Key

BLFZMXOCPASACY-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
Secondary aliphatic/aromatic amine
Vinylogous amide
Ketone
Secondary amine
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen 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	0.011 g/L	ALOGPS
logP	4.78	ALOGPS
logP	4.71	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	4.71	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	4	ChemAxon
Refractivity	99.87 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	3	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-0029000000-4c50a20b26c4c48aa56f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0230-1194000000-4928e1ff792f2ff70db4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ds-3980000000-8c7035674e9e1e73232e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-fbda4d09269a1ddabdf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1229000000-aa6a240936b6a2184ae3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9782000000-e94e04fa401ee9c6b3d4	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

Oil Blue A

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

61719

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(isopropylamino)anthraquinone (CHEM015821)

Structure for CHEM015821: 1,4-bis(isopropylamino)anthraquinone