ContaminantDB: Plantacyanin

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:10:20 UTC

Update Date

2016-11-09 01:19:08 UTC

Accession Number

CHEM030795

Identification

Common Name

Plantacyanin

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₂₄N₂

Average Molecular Mass

484.602 g/mol

Monoisotopic Mass

484.194 g/mol

CAS Registry Number

Not Available

IUPAC Name

9-{4-[4-(9H-carbazol-9-yl)phenyl]phenyl}-9H-carbazole

Traditional Name

9-{4-[4-(carbazol-9-yl)phenyl]phenyl}carbazole

SMILES

C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H

InChI Key

VFUDMQLBKNMONU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Biphenyl
1-phenylpyrrole
Indole
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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	0.0027 g/L	ALOGPS
logP	8.35	ALOGPS
logP	9.62	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.01 m³·mol⁻¹	ChemAxon
Polarizability	57.82 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-0407267e83e3bcdf4551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-944bc1a0ce4c720f11c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0673-1351900000-07aca1eb0f9339fcfe24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-41fe20718876a82d0d9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-0557da980c6c1ee727d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0212900000-ea43b3eb5a8075b0be84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-5c0e8f3890a23fbbc6a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-5c0e8f3890a23fbbc6a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-0100900000-6c58e111e84d1267e1d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-5667c9a428f70e198bd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000900000-5667c9a428f70e198bd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-e899d201e0e459e4280d	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

HMDB0303586

FooDB ID

FDB016269

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

9423749

ChEBI ID

Not Available

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

Not Available

Plantacyanin (CHEM030795)

Structure for CHEM030795: Plantacyanin