ContaminantDB: 9,10-Phenanthrenequinone

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:32:31 UTC

Update Date

2016-11-09 01:13:41 UTC

Accession Number

CHEM007911

Identification

Common Name

9,10-Phenanthrenequinone

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9,10-Phenanthrenedione	ChEBI
9,10-Phenanthrenequinone	ChEBI
Phenanthraquinone	ChEBI
Phenanthrenequinone	ChEBI
9,10-Phenanthroquinone	MeSH
9,10-Phenanthraquinone	MeSH

Chemical Formula

C₁₄H₈O₂

Average Molecular Mass

208.216 g/mol

Monoisotopic Mass

208.052 g/mol

CAS Registry Number

84-11-7

IUPAC Name

9,10-dihydrophenanthrene-9,10-dione

Traditional Name

9,10-phenanthrenequinone

SMILES

O=C1C(=O)C2=CC=CC=C2C2=CC=CC=C12

InChI Identifier

InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H

InChI Key

YYVYAPXYZVYDHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenanthraquinones. These are phenanthrene derivatives containing two ketone groups at position C9 and C10, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthraquinones

Direct Parent

Phenanthraquinones

Alternative Parents

Substituents

Phenanthraquinone
Hydrophenanthrene
Naphthalene
Aryl ketone
Quinone
O-quinone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenanthrenes (CHEBI:37454 )

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	0.021 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-8.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.15 m³·mol⁻¹	ChemAxon
Polarizability	21.39 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	splash10-0a59-1980000000-0bacaca1440614e00d3e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-82815fd31e9b7f89e193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0190000000-fc47af2c6fe2e14f261c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4790000000-90522cf13fb7078eff49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-6521860faf6a735b3f63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-6521860faf6a735b3f63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0290000000-6a65404ae16b52fc1420	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

HMDB0256391

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

6505

ChEBI ID

37454

PubChem Compound ID

Not Available

Kegg Compound ID

C03243

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

9,10-Phenanthrenequinone (CHEM007911)

Structure for CHEM007911: 9,10-Phenanthrenequinone