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Human Metabolome Database Version 3.5

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Showing metabocard for 1,3,5-trihydroxybenzene (HMDB13675)

Record Information
Version 3.5
Creation Date 2012-04-03 08:10:30 -0600
Update Date 2013-02-08 17:30:47 -0700
HMDB ID HMDB13675
Secondary Accession Numbers None
Metabolite Identification
Common Name 1,3,5-trihydroxybenzene
Description Phloroglucinol is a benzenetriol. It is an organic compound that is used in the synthesis of pharmaceuticals and explosives. This molecule exists in two forms, or tautomers, 1,3,5-trihydroxybenzene, which has phenol-like, and 1,3,5-cyclohexanetrione (phloroglucin), which has ketone-like character. These two tautomers are in equilibrium. Phloroglucinol is a useful intermediate because it is polyfunctional.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1,3, 5-Trihydroxybenzene
  2. 1,3,5-Benzenetriol
  3. 1,3,5-Benzenetriol (ACD/Name 4.0)
  4. 1,3,5-Trihydroxy-Benzene
  5. 1,3,5-Trihydroxybenzene
  6. 1,3,5-Trihydroxycyclohexatriene
  7. 1,3,5-Triol
  8. 3,5-Dihydroxyphenol
  9. 5-Benzenetriol
  10. 5-Hydroxyresorcinol
  11. 5-Oxyresorcinol
  12. 5-Oxyresorcinolphloroglucin
  13. Benzene, trihydroxy
  14. Benzene-1,3,5-triol
  15. Benzene-S-triol
  16. Dilospan S
  17. Floroglucin
  18. Floroglucinol
  19. Phloroglucin
  20. Phloroglucine
  21. Phloroglucinol
  22. Phloroglucinol (1,3,5-benzenetriol)
  23. Phloroglucinol (JAN)
  24. S-Trihydroxybenzene
  25. Spasfon-Lyoc
  26. Sym-Trihydroxybenzene
Chemical Formula C6H6O3
Average Molecular Weight 126.11
Monoisotopic Molecular Weight 126.031694058
IUPAC Name benzene-1,3,5-triol
Traditional IUPAC Name phloroglucinol
CAS Registry Number 108-73-6
SMILES OC1=CC(O)=CC(O)=C1
InChI Identifier InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
InChI Key QCDYQQDYXPDABM-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Homomonocyclic Compounds
Class Phenols and Derivatives
Sub Class Benzenetriols and Derivatives
Other Descriptors
  • Aromatic Homomonocyclic Compounds
  • a small molecule(Cyc)
  • benzenetriol(ChEBI)
Substituents
  • Resorcinol
Direct Parent Phloroglucinols and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 218.5 °C Not Available
Boiling Point Not Available Not Available
Water Solubility 10.6 mg/mL at 20 °C Not Available
LogP 0.16 Not Available
Predicted Properties
Property Value Source
Water Solubility 35.8 g/L ALOGPS
LogP 0.25 ALOGPS
LogP 1.06 ChemAxon
LogS -0.55 ALOGPS
pKa (strongest acidic) 9.13 ChemAxon
pKa (strongest basic) -5.4 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 60.69 A2 ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 32 ChemAxon
Polarizability 11.69 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID 658 Link_out
Phenol Explorer Metabolite ID Not Available
FoodDB ID Not Available
KNApSAcK ID Not Available
Chemspider ID 352 Link_out
KEGG Compound ID C02183 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link 1,3,5-trihydroxybenzene Link_out
NuGOwiki Link HMDB13675 Link_out
Metagene Link HMDB13675 Link_out
METLIN ID Not Available
PubChem Compound 359 Link_out
PDB ID Not Available
ChEBI ID 16204 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available