ContaminantDB: 1-chlorooxanthrene

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

Record Information

Version

1.0

Creation Date

2016-11-21 09:32:31 UTC

Update Date

2016-11-21 09:32:31 UTC

Accession Number

CHEM046450

Identification

Common Name

1-chlorooxanthrene

Class

Small Molecule

Description

1-Chlorodibenzo-p-dioxin is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)

Contaminant Sources

Sludge Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-chloro-dibenzo[14]Dioxine	ChEMBL
PCDD	MeSH
polychlorodibenzo-4-Dioxin	MeSH
polychlorodibenzo-P-Dioxin	MeSH
Polychlorinated dibenzodioxin	MeSH
2,3,7,8-Tetrachlorodibenzo-p-dioxin	MeSH
Chlorinated dibenzo p dioxins	MeSH
Chlorinated dibenzo-p-dioxins	MeSH
Polychlorinated dibenzo-p-dioxins	MeSH
Polychlorodibenzo 4 dioxin	MeSH
Dibenzodioxin, polychlorinated	MeSH
TCDD	MeSH
Tetrachlorodibenzo-p-dioxin	MeSH
Dibenzo-p-dioxins, chlorinated	MeSH
Dibenzo-p-dioxins, polychlorinated	MeSH
Dibenzodioxins, polychlorinated	MeSH
Polychlorinated dibenzo p dioxins	MeSH
Polychlorinated dibenzodioxins	MeSH
Tetrachlorodibenzo p dioxin	MeSH
Polychlorodibenzo p dioxin	MeSH
Tetrachlorodibenzodioxin	MeSH

Chemical Formula

C₁₂H₇ClO₂

Average Molecular Mass

218.636 g/mol

Monoisotopic Mass

218.013 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-chlorooxanthrene

Traditional Name

1-chlorodibenzo-P-dioxin

SMILES

ClC1=CC=CC2=C1OC1=CC=CC=C1O2

InChI Identifier

InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H

InChI Key

VGGGRWRBGXENKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorinated dibenzo-p-dioxins. These are organic compounds containing a chlorine atom attached to a dibenzo-p-dioxin moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxins

Sub Class

Benzo-p-dioxins

Direct Parent

Chlorinated dibenzo-p-dioxins

Alternative Parents

Substituents

Chlorinated-dibenzo-p-dioxin
Diaryl ether
Benzenoid
Aryl halide
Aryl chloride
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen 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	0.023 g/L	ALOGPS
logP	4.96	ALOGPS
logP	3.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	57.29 m³·mol⁻¹	ChemAxon
Polarizability	21.37 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	splash10-014i-3970000000-6f9eb1c47e07ce8abab5	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	splash10-014i-0090000000-8651a543fb27d884f351	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-c11c59699cd6da36fd11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9060000000-b21c05e2162d2b241d3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-a03dcf2da1cd56983f26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-9578bbbfbb2a3f12e42b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nb-9740000000-4e00385744f45d2b0a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-ac03f37b7d82207a4616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-ac03f37b7d82207a4616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0940000000-d672334e1f033fb1056f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-65c4916db7f7e002b9d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-65c4916db7f7e002b9d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-1790000000-2c8b60b1706741c2619d	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0v6r-9240000000-99c34b26c4e3918a7d0b	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

HMDB0243849

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

34148

ChEBI ID

Not Available

PubChem Compound ID

37207

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

1-chlorooxanthrene (CHEM046450)

Structure for CHEM046450: 1-chlorooxanthrene