ContaminantDB: Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:31 UTC

Update Date

2016-11-09 01:14:04 UTC

Accession Number

CHEM009809

Identification

Common Name

Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₈H₁₄N₂O₂S₂

Average Molecular Mass

474.550 g/mol

Monoisotopic Mass

474.050 g/mol

CAS Registry Number

129-09-9

IUPAC Name

6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁸]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione

Traditional Name

6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁸]icosa-1(13),3(11),4(8),6,9,14(18),16,19-octaene-2,12-dione

SMILES

O=C1C2=C(C3=C(C=C2)N=C(S3)C2=CC=CC=C2)C(=O)C2=C1C1=C(C=C2)N=C(S1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H

InChI Key

GFFQNEGBFFGLQG-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
1,3-benzothiazole
Aryl ketone
Monocyclic benzene moiety
Azole
Thiazole
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00097 g/L	ALOGPS
logP	6.28	ALOGPS
logP	7.25	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	1.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.5 m³·mol⁻¹	ChemAxon
Polarizability	52.26 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-004i-0000900000-eca9a87ec344718d55da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0020900000-509cf45205a396c49b73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-2090500000-9d4788a61fecfba6518d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-98472ebc316423578a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-8202d2c245a3abd79c88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-5886c0a9fcbae7d98746	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

31425

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

Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl- (CHEM009809)

Structure for CHEM009809: Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-