ContaminantDB: 3,5-dimethoxyphenol

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:45:39 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041942

Identification

Common Name

3,5-dimethoxyphenol

Class

Small Molecule

Description

3,5-dimethoxyphenol, also known as phloroglucinol dimethyl ether or taxicatigenin, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3,5-dimethoxyphenol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dimethoxyphenol can be found in a number of food items such as half-highbush blueberry, pot marjoram, chestnut, and chervil, which makes 3,5-dimethoxyphenol a potential biomarker for the consumption of these food products. 3,5-dimethoxyphenol can be found primarily in urine.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
35-Dimethoxyphenol	HMDB
1,3-Dimethoxy-5-hydroxybenzene	HMDB
Phloroglucinol dimethyl ether	HMDB
Phloroglucindimethylether	HMDB
1-Hydroxy-3,5-dimethoxybenzene	HMDB
3,5-Dimethoxyphenol	HMDB
Taxicatigenin	HMDB

Chemical Formula

C₈H₁₀O₃

Average Molecular Mass

154.163 g/mol

Monoisotopic Mass

154.063 g/mol

CAS Registry Number

Not Available

IUPAC Name

3,5-dimethoxyphenol

Traditional Name

3,5-dimethoxyphenol

SMILES

COC1=CC(OC)=CC(O)=C1

InChI Identifier

InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3

InChI Key

XQDNFAMOIPNVES-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-9499 )

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	11.3 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.35	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.97 m³·mol⁻¹	ChemAxon
Polarizability	15.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0900000000-6ffc61bab3cb0daf06a4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-7970000000-5fec4139089a0e2011a5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9000000000-dd3b3735bcca8e69a630	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-052b-7900000000-eacd2590827ce881ca00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-06b711f0dc96bdfc5673	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-06r2-6900000000-62834705b287ef331bdb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-cbb9850ac89acafe6fef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066s-9000000000-7e6892e595be5d70e9ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-052s-4900000000-61963bee977e4ea4b996	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-8ea3f0e77e96fb0968d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-9000000000-35d5e5055c7b6adcf6d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-ffd8ef068282d660a5a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-531fc72bb729b51b9353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9800000000-81c47001436a79575010	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-f4547a36e0b6f212d68c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-90b6b285e82384859fd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9600000000-c7ac2ee075cdab19e48d	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0059966

FooDB ID

FDB030390

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-9499

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9954

ChEBI ID

Not Available

PubChem Compound ID

10383

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Loke WM, Jenner AM, Proudfoot JM, McKinley AJ, Hodgson JM, Halliwell B, Croft KD: A metabolite profiling approach to identify biomarkers of flavonoid intake in humans. J Nutr. 2009 Dec;139(12):2309-14. doi: 10.3945/jn.109.113613. Epub 2009 Oct 7.

2. Stribrny J, Dogosi M, Snuparek Z, Toupalik P, Balaz P, Bartos P: [3,5-dimethoxyfenol--marker intoxication with Taxus baccata]. Soud Lek. 2010 Jul;55(3):36-9.

3,5-dimethoxyphenol (CHEM041942)

Structure for CHEM041942: 3,5-dimethoxyphenol