MiMeDB: Showing metabocard for 2,4-Dichlorophenol (MMDBc0047651)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:59 UTC

Update Date

2024-09-29 14:38:57 UTC

Metabolite ID

MMDBc0047651

Metabolite Identification

Common Name

2,4-Dichlorophenol

Description

2,4-Dichlorophenol is a chlorinated organic chemical due to environmental exposure, that can be detected in breast milk. The free species of phenols and chlorinated organic appear to be most prevalent in milk. (PMID 16377264 ).

Structure

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

Synonyms

Value	Source
2,4-Dichlorophenol potassium	MeSH
2,4-Dichlorophenol, 14C-labeled CPD	MeSH
2,4-Dichlorophenol sodium	MeSH
4,6-Dichlorophenol	MeSH
24-Dichlorophenol	ChEMBL, HMDB
1,3-dichloro-4-Hydroxybenzene	HMDB
2,4-dichloro-Phenol	HMDB
2,4-Dichlorophenate	HMDB
2,4-Dichlorophenic acid	HMDB

Molecular Formula

C₆H₄Cl₂O

Average Mass

163.001

Monoisotopic Mass

161.963920164

IUPAC Name

2,4-dichlorophenol

Traditional Name

2,4-dichlorophenol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

InChI Key

HFZWRUODUSTPEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

4-chlorophenol
2-chlorophenol
2-halophenol
4-halophenol
1,3-dichlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dichlorophenol (CHEBI:16738 )
a chloroaromatic compound (24-DICHLOROPHENOL )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.49 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.88	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.65 m³·mol⁻¹	ChemAxon
Polarizability	14.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9600000000-4fa477756aa23b7adcc6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9600000000-4fa477756aa23b7adcc6	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2900000000-381e6453036090021608	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9740000000-cebcdb789d84c6207e03	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-0900000000-f54ce3be94c6da8704e5	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9500000000-d8e24612e2f3f051febf	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-95735b217c7349767bf6	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (VARIAN MAT-44) , Positive	splash10-03di-9600000000-4fa477756aa23b7adcc6	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-94ffb74b937db7fcfcaa	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-9300000000-ee63363c23d6239dcef6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0229-0900000000-4d6568956b7f0b03bf64	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-9200000000-06071826a250ba526614	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-9100000000-7d698141859118d00773	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-e35d2e99fffd2ed1cb3b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-62d63d30b88cc774b378	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-9100000000-728df1b61fb336defed0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-9100000000-a07532c1fc37fb84219b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-03di-0900000000-f970dd58417ca36c4e38	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-0900000000-748a1d95a636ff7b4bf8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00di-2900000000-95fe1a59f9c6add13029	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00dr-8900000000-c1b5887150f618215887	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-03ki-5900000000-fd43e6e802b61b3b3440	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001r-9000000000-5f091b1cd46578f4f17d	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-3ca52610ea3d01148575	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-50870879fea8dd32af55	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0900000000-74b84ace3e15b790e691	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-ed1f169a0b551f0c1b32	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-ed1f169a0b551f0c1b32	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3900000000-6781704e02cfe0c0c2eb	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-7900000000-cb2b5b10e5e1f6220386	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, benzene, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, benzene, experimental)		2016-10-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	4	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.000465	0.000430	0.000506	umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	HMDB	12031833
Human Urine	Detected and Quantified	0.000714	0.000520	0.00101	umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	HMDB	12031833
Human Urine	Detected and Quantified	0.0008	0.0007	0.00088	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	12031833
Human Urine	Detected and Quantified	0.00151	0.00128	0.00299	umol/mmol creatinine		Both	Normal	HMDB	Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E
Human Urine	Detected and Quantified	0.00212	0.00124	0.00401	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E
Human Urine	Detected and Quantified		0.0039	0.0078	umol/mmol creatinine	Not Specified	Both	2,4-Dichlorophenol Exposure	HMDB	National Health and Nutrition Examination Survey (NHANES Survey) 2019
Human Urine	Detected and Quantified		0.0031	0.0058	umol/mmol creatinine	Not Specified	Both	2,4-Dichlorophenol Exposure	HMDB	National Health and Nutrition Examination Survey (NHANES Survey) 2019
Human Blood	Detected but not Quantified								HMDB

External Links

HMDB ID

HMDB0004811

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023422

KNApSAcK ID

Not Available

Chemspider ID

8140

KEGG Compound ID

C02625

BioCyc ID

24-DICHLOROPHENOL

BiGG ID

Not Available

Wikipedia Link

2,4-Dichlorophenol

METLIN ID

7075

PubChem Compound

8449

PDB ID

Not Available

ChEBI ID

16738

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Crespin MA, Gallego M, Valcarcel M: Solid-phase extraction method for the determination of free and conjugated phenol compounds in human urine. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Jun 25;773(2):89-96. doi: 10.1016/s1570-0232(02)00012-0. [PubMed:12031833 ]
Ye X, Kuklenyik Z, Needham LL, Calafat AM: Measuring environmental phenols and chlorinated organic chemicals in breast milk using automated on-line column-switching-high performance liquid chromatography-isotope dilution tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Feb 2;831(1-2):110-5. doi: 10.1016/j.jchromb.2005.11.050. Epub 2005 Dec 27. [PubMed:16377264 ]

Showing metabocard for 2,4-Dichlorophenol (MMDBc0047651)

MOL for #<Metabolite:0x00007f46ec2d5930>

3D MOL for #<Metabolite:0x00007f46ec2d5930>

3D SDF for #<Metabolite:0x00007f46ec2d5930>

3D-SDF for #<Metabolite:0x00007f46ec2d5930>

PDB for #<Metabolite:0x00007f46ec2d5930>

3D PDB for #<Metabolite:0x00007f46ec2d5930>

SMILES for #<Metabolite:0x00007f46ec2d5930>

INCHI for #<Metabolite:0x00007f46ec2d5930>

Structure for #<Metabolite:0x00007f46ec2d5930>

3D Structure for #<Metabolite:0x00007f46ec2d5930>