Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110786
Identification
Name: pyocyanin
Description:Not Available
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C13H11N2O
Average Molecular Weight: 211.24
Monoisotopic Molecular Weight: 211.0871379856
InChI Key: YNCMLFHHXWETLD-UHFFFAOYSA-O
InChI:InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
CAS number: Not Available
IUPAC Name:1-hydroxy-5-methylphenazin-5-ium
Traditional IUPAC Name: pyocyanin
SMILES:c1(cccc3(c1nc2(C=CC=Cc2[n+]3C)))O
Chemical Taxonomy
Taxonomy DescriptionThis compound 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 ClassOrganoheterocyclic compounds
Class Diazanaphthalenes
Sub ClassBenzodiazines
Direct Parent Phenazines and derivatives
Alternative Parents
Substituents
  • Phenazine
  • Pyrazine
  • Pyrazinium
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • phenazines, organic cation (CHEBI:62220)
  • a secondary metabolite (CPD-12847)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass211.2386ChemAxon
logP1.9181ChemAxon
H-bond acceptors3ChemAxon
H-bond donors1ChemAxon
Rotatable bonds0ChemAxon
PSA37ChemAxon
RO5 violations0ChemAxon
RO3 violations0ChemAxon
Refractivity64.8630ChemAxon
Atoms27ChemAxon
Rings3ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms11ChemAxon
Heteroatoms3ChemAxon
N/O atoms3ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPDB-5673