ContaminantDB: 1,3-Benzenediol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (14)XML

Record Information

Version

1.0

Creation Date

2014-09-05 17:10:29 UTC

Update Date

2026-05-14 19:06:53 UTC

Accession Number

CHEM003540

Identification

Common Name

1,3-Benzenediol

Class

Small Molecule

Description

1,3-Benzenediol is found in alcoholic beverages. 1,3-Benzenediol is present in roasted barley, cane molasses, coffee, beer and wine. 1,3-Benzenediol is a flavouring ingredient1,3-Benzenediol belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.

Contaminant Sources

Clean Air Act Chemicals
Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Flavouring Agent
Food Toxin
Household Toxin
Industrial/Workplace Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

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

Synonyms

Value	Source
1,3-Dihydroxybenzene	ChEBI
1,3-Dihydroxybenzol	ChEBI
m-Hydroquinone	ChEBI
m-Hydroxyphenol	ChEBI
Resorcin	ChEBI
Resorzin	ChEBI
Resorcinol disodium salt	MeSH
Resorcinol, monocopper (2+) salt	MeSH
1,3-Benzenediol	ChEBI
1,3-Dihydroxy-benzene	HMDB
3-Hydroxyphenol	HMDB
FEMA 3589	HMDB
m-Benzenediol	HMDB
m-Dihydroxybenzene	HMDB
m-Dioxybenzene	HMDB
m-Hydroxy-phenol	HMDB
Resorcinol, 8ci	HMDB
Rezorsine	HMDB
Benzene-1,3-Diol	HMDB
Resorcinol	HMDB

Chemical Formula

C₆H₆O₂

Average Molecular Mass

110.111 g/mol

Monoisotopic Mass

110.037 g/mol

CAS Registry Number

108-46-3

IUPAC Name

benzene-1,3-diol

Traditional Name

resorcinol

SMILES

OC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

InChI Key

GHMLBKRAJCXXBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

resorcinols (CHEBI:27810 )
benzenediol (CHEBI:27810 )
a benzenediol (CPD-623 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	111 °C
Boiling Point	Not Available
Solubility	717 mg/mL at 25 °C

Predicted Properties

Property	Value	Source
Water Solubility	82.3 g/L	ALOGPS
logP	0.7	ALOGPS
logP	1.37	ChemAxon
logS	-0.13	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	30.02 m³·mol⁻¹	ChemAxon
Polarizability	10.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08gi-9600000000-0e7d24e90c380c2fbaf5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9500000000-02f0a9b7ce8b4af47473	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03e9-9300000000-fcd22d3e2208eda085dd	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f83-3960000000-6169d32b43f71f4abe1a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08gi-9600000000-0e7d24e90c380c2fbaf5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9500000000-02f0a9b7ce8b4af47473	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03e9-9300000000-fcd22d3e2208eda085dd	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f83-3960000000-6169d32b43f71f4abe1a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3900000000-523ce2d2022aff1e8307	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00ei-7940000000-20d1bf1b6588a896d381	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	splash10-03di-0900000000-920e234b400dba4e5f87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-b7e895b1f7ab851eecff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xu-9300000000-91340faf902dd2ba7d1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-64036e30d95c257972de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-e75dbf262b9b2cf88b20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9300000000-6fec697f0a62d05e0740	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-fd10fd64675560620b8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03xr-9600000000-b1d387d2d4ab01180df9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-596a7612f830d3e5368f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-390a7eb266152d83c925	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-6900000000-ad5c8e451745f725a898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-8b485ce5f0cbe4811afb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-8900000000-3771649f063971fd96f3	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum