Showing Compound 2,4-Dichlorophenol (FDB023422)

Record Information

Version

1.0

Creation date

2011-09-21 00:29:44 UTC

Update date

2015-10-09 22:32:11 UTC

Primary ID

FDB023422

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,4-Dichlorophenol

Description

2,4-Dichlorophenol belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 2,4-Dichlorophenol exists in all living species, ranging from bacteria to plants to humans. 2,4-Dichlorophenol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2,4-dichlorophenol a potential biomarker for the consumption of these foods. 2,4-Dichlorophenol is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 2,4-Dichlorophenol.

CAS Number

120-83-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	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
1,3-Dichloro-4-hydroxybenzene	hmdb

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

Chemical Formula

C6H4Cl2O

IUPAC name

2,4-dichlorophenol

InChI Identifier

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

InChI Key

HFZWRUODUSTPEG-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC=C(Cl)C=C1Cl

Average Molecular Weight

163.001

Monoisotopic Molecular Weight

161.963920164

Classification

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 )

Ontology

Physiological effect

Health effect:

Health condition:

Psychiatric disorders:

Depression

Nervous system disorders:

Disposition

Route of exposure:

Parenteral:

Dermal

Enteral:

Ingestion

Source:

Environmental:

Sludge

Biological location:

Subcellular:

Biofluid and excreta:

Role

Environmental role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-03di-7900000000-cb2b5b10e5e1f6220386	Spectrum
GC-MS	2,4-Dichlorophenol, non-derivatized, GC-MS Spectrum	splash10-03di-9600000000-4fa477756aa23b7adcc6	Spectrum
GC-MS	2,4-Dichlorophenol, non-derivatized, GC-MS Spectrum	splash10-03di-9600000000-4fa477756aa23b7adcc6	Spectrum
Predicted GC-MS	2,4-Dichlorophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-2900000000-381e6453036090021608	Spectrum
Predicted GC-MS	2,4-Dichlorophenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9740000000-cebcdb789d84c6207e03	Spectrum
Predicted GC-MS	2,4-Dichlorophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2,4-Dichlorophenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-0900000000-f54ce3be94c6da8704e5	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9500000000-d8e24612e2f3f051febf	Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-95735b217c7349767bf6	Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (VARIAN MAT-44) , Positive	splash10-03di-9600000000-4fa477756aa23b7adcc6	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-94ffb74b937db7fcfcaa	Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-9300000000-ee63363c23d6239dcef6	Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0229-0900000000-4d6568956b7f0b03bf64	Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-9200000000-06071826a250ba526614	Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-9100000000-7d698141859118d00773	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9500000000-e35d2e99fffd2ed1cb3b	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9100000000-62d63d30b88cc774b378	Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-9100000000-728df1b61fb336defed0	Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-9100000000-a07532c1fc37fb84219b	Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-03di-0900000000-f970dd58417ca36c4e38	Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-0900000000-748a1d95a636ff7b4bf8	Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00di-2900000000-95fe1a59f9c6add13029	Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-00dr-8900000000-c1b5887150f618215887	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-03ki-5900000000-fd43e6e802b61b3b3440	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001r-9000000000-5f091b1cd46578f4f17d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-3ca52610ea3d01148575	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-50870879fea8dd32af55	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0900000000-74b84ace3e15b790e691	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-ed1f169a0b551f0c1b32	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-ed1f169a0b551f0c1b32	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3900000000-6781704e02cfe0c0c2eb	Spectrum

NMR

Type	Description	View
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04811

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,4-Dichlorophenol (FDB023422)

Structure for FDB023422 (2,4-Dichlorophenol)