ContaminantDB: Phanquinone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:30:02 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018743

Identification

Common Name

Phanquinone

Class

Small Molecule

Description

An orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,7-Phenanthrolene-5,6-quinone	ChEBI
4,7-Phenanthroline-5,6-dione	ChEBI
Enthohex	ChEBI
Entobex	ChEBI
Fanquinona	ChEBI
Phanchinonum	ChEBI
Phanquinonum	ChEBI
Phanquinone	ChEBI
Phanquone	MeSH

Chemical Formula

C₁₂H₆N₂O₂

Average Molecular Mass

210.192 g/mol

Monoisotopic Mass

210.043 g/mol

CAS Registry Number

84-12-8

IUPAC Name

5,6-dihydro-4,7-phenanthroline-5,6-dione

Traditional Name

phanquinone

SMILES

O=C1C(=O)C2=C(C=CC=N2)C2=C1N=CC=C2

InChI Identifier

InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H

InChI Key

VLPADTBFADIFKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-quinones. These are quinones where the two C=O groups are attached at the 1- and 2-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-quinones

Alternative Parents

Substituents

Aryl ketone
O-quinone
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinone (CHEBI:59141 )

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	1.72 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.26	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	1.69	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	0	ChemAxon
Refractivity	56.09 m³·mol⁻¹	ChemAxon
Polarizability	20.11 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	splash10-03di-0090000000-15fa5eee2cfea4926375	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-33f297e8d52432690737	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08gi-2960000000-1138a6643a2829228060	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-d4143812a9be262f97eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-4df429a0d2b433f8ec52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-1890000000-c9b38797f589ac10093d	Spectrum