1,3-Benzenediol (CHEM003540)

Record Information
Version1.0
Creation Date2014-09-05 17:10:29 UTC
Update Date2026-05-14 19:06:53 UTC
Accession NumberCHEM003540
Identification
Common Name1,3-Benzenediol
ClassSmall 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
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,3-DihydroxybenzeneChEBI
1,3-DihydroxybenzolChEBI
m-HydroquinoneChEBI
m-HydroxyphenolChEBI
ResorcinChEBI
ResorzinChEBI
Resorcinol disodium saltMeSH
Resorcinol, monocopper (2+) saltMeSH
1,3-BenzenediolChEBI
1,3-Dihydroxy-benzeneHMDB
3-HydroxyphenolHMDB
FEMA 3589HMDB
m-BenzenediolHMDB
m-DihydroxybenzeneHMDB
m-DioxybenzeneHMDB
m-Hydroxy-phenolHMDB
Resorcinol, 8ciHMDB
RezorsineHMDB
Benzene-1,3-DiolHMDB
ResorcinolHMDB
Chemical FormulaC6H6O2
Average Molecular Mass110.111 g/mol
Monoisotopic Mass110.037 g/mol
CAS Registry Number108-46-3
IUPAC Namebenzene-1,3-diol
Traditional Nameresorcinol
SMILESOC1=CC(O)=CC=C1
InChI IdentifierInChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChI KeyGHMLBKRAJCXXBS-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point111 °C
Boiling PointNot Available
Solubility717 mg/mL at 25 °C
Predicted Properties
PropertyValueSource
Water Solubility82.3 g/LALOGPS
logP0.7ALOGPS
logP1.37ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability10.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)3, not classifiable as to its carcinogenicity to humans. (1)
Uses/Sources1,3-Benzenediol is found in alcoholic beverages.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDDB11085
HMDB IDHMDB0032037
FooDB IDFDB008738
Phenol Explorer ID663
KNApSAcK IDC00002671
BiGG IDNot Available
BioCyc IDCPD-623
METLIN IDNot Available
PDB IDRCO
Wikipedia LinkResorcinol
Chemspider ID4878
ChEBI ID27810
PubChem Compound ID5054
Kegg Compound IDC01751
YMDB IDNot Available
ECMDB IDM2MDB004611
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11792395
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23352755
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24269627
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=29079364
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3263257
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.