ContaminantDB: Phenazine

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

Record Information

Version

1.0

Creation Date

2016-05-25 02:33:55 UTC

Update Date

2016-10-28 10:01:25 UTC

Accession Number

CHEM020901

Identification

Common Name

Phenazine

Class

Small Molecule

Description

An azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms.

Contaminant Sources

Disinfection Byproducts

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10-Diazaanthracene	ChEBI
Acridizine	ChEBI
Azophenylene	ChEBI
Dibenzo-p-diazine	ChEBI
Dibenzoparadiazine	ChEBI
Dibenzopyrazine	ChEBI

Chemical Formula

C₁₂H₈N₂

Average Molecular Mass

180.210 g/mol

Monoisotopic Mass

180.069 g/mol

CAS Registry Number

Not Available

IUPAC Name

phenazine

Traditional Name

phenazine

SMILES

C1=CC2=NC3=CC=CC=C3N=C2C=C1

InChI Identifier

InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChI Key

PCNDJXKNXGMECE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
Benzenoid
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenazines (CHEBI:36674 )
azaarene (CHEBI:36674 )
polycyclic heteroarene (CHEBI:36674 )
mancude organic heterotricyclic parent (CHEBI:36674 )
heteranthrene (CHEBI:36674 )
a small molecule (CPD-12873 )

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	0.21 g/L	ALOGPS
logP	2.82	ALOGPS
logP	3.06	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.16 m³·mol⁻¹	ChemAxon
Polarizability	19.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-001i-0900000000-b92c8bb02ada57d9eae7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-001i-0900000000-aee365d959efa995f5fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001j-4900000000-30ab9f5030fd52f58fd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-e51211b9d9dc5116810c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-719f5241c1cbb4699a38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-0059-4900000000-61df938af67edd623ace	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-001i-3900000000-06c1c3e5d98d8827563e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-001i-1900000000-2fbebe8fb6d9b5d8ca78	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-0900000000-fd39313308f5c76c803e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0udr-4900000000-0980aa78a18136d16ac5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-001i-0900000000-04ad9ff8a3e51b2df580	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-e090efe0cddbe7929cb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-34bf8311168f92d0bca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-34bf8311168f92d0bca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2900000000-1ddcf2e78ae8e562693f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-6a686a347b5c0c211c15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-6a686a347b5c0c211c15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-286bcd402503bcffc5c6	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

HMDB0256395

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00015085

BiGG ID

Not Available

BioCyc ID

CPD-12873

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Phenazine

Chemspider ID

4593

ChEBI ID

36674

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24482022

Phenazine (CHEM020901)

Structure for CHEM020901: Phenazine