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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:04:25 UTC

Update Date

2021-09-26 22:51:10 UTC

HMDB ID

HMDB0243849

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Chlorodibenzo-p-dioxin

Description

1-Chlorodibenzo-p-dioxin 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. Based on a literature review very few articles have been published on 1-Chlorodibenzo-p-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-chlorodibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Chlorodibenzo-p-dioxin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241204402D          

 15 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  6 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243849

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H7ClO2

> <MOLECULAR_WEIGHT>
218.636

> <EXACT_MASS>
218.013457175

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.370313451293747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chlorooxanthrene

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
3.6046190423333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.131384887956258

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.286400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

View in JSmol View Stereo Labels

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 Weight

218.636

Monoisotopic Molecular Weight

218.013457175

IUPAC Name

1-chlorooxanthrene

Traditional Name

1-chlorodibenzo-P-dioxin

CAS Registry Number

Not Available

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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0243849)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.335	30932474
DeepCCS	[M-H]-	138.977	30932474
DeepCCS	[M-2H]-	173.67	30932474
DeepCCS	[M+Na]+	149.136	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.4	32859911
AllCCS	[M-H]-	141.1	32859911
AllCCS	[M+Na-2H]-	140.4	32859911
AllCCS	[M+HCOO]-	139.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Chlorodibenzo-p-dioxin	ClC1=CC=CC2=C1OC1=CC=CC=C1O2	2465.0	Standard polar	33892256
1-Chlorodibenzo-p-dioxin	ClC1=CC=CC2=C1OC1=CC=CC=C1O2	1806.2	Standard non polar	33892256
1-Chlorodibenzo-p-dioxin	ClC1=CC=CC2=C1OC1=CC=CC=C1O2	1796.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Chlorodibenzo-p-dioxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3970000000-6f9eb1c47e07ce8abab5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Chlorodibenzo-p-dioxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0v6r-9240000000-99c34b26c4e3918a7d0b	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 10V, Positive-QTOF	splash10-014i-0090000000-8651a543fb27d884f351	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 20V, Positive-QTOF	splash10-014i-0090000000-c11c59699cd6da36fd11	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 40V, Positive-QTOF	splash10-0uxr-9060000000-b21c05e2162d2b241d3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 10V, Negative-QTOF	splash10-014i-0090000000-a03dcf2da1cd56983f26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 20V, Negative-QTOF	splash10-014i-0090000000-9578bbbfbb2a3f12e42b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 40V, Negative-QTOF	splash10-05nb-9740000000-4e00385744f45d2b0a19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 10V, Positive-QTOF	splash10-014i-0090000000-ac03f37b7d82207a4616	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 20V, Positive-QTOF	splash10-014i-0090000000-ac03f37b7d82207a4616	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 40V, Positive-QTOF	splash10-014r-0940000000-d672334e1f033fb1056f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 10V, Negative-QTOF	splash10-014i-0090000000-65c4916db7f7e002b9d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 20V, Negative-QTOF	splash10-014i-0090000000-65c4916db7f7e002b9d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Chlorodibenzo-p-dioxin 40V, Negative-QTOF	splash10-014i-1790000000-2c8b60b1706741c2619d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37207

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Chlorodibenzo-p-dioxin (HMDB0243849)

MOL for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

3D MOL for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

3D SDF for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

3D-SDF for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

PDB for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

3D PDB for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

SMILES for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

INCHI for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

Structure for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

3D Structure for HMDB0243849 (1-Chlorodibenzo-p-dioxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra