Phloroglucinol
PubChem CID: 359
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| Compound Synonyms | phloroglucinol, 108-73-6, Benzene-1,3,5-triol, 1,3,5-benzenetriol, Phloroglucin, 1,3,5-trihydroxybenzene, Phloroglucine, Spasfon-Lyoc, Dilospan S, sym-Trihydroxybenzene, s-Trihydroxybenzene, Benzene-s-triol, 5-Hydroxyresorcinol, Benzene, trihydroxy, Phloroglucinol anhydrous, 5-Oxyresorcinol, 3,5-Dihydroxyphenol, Floroglucin, Floroglucinol, 1,3,5-Triol, 1,3,5-THB, 5-Oxyresorcinolphloroglucin, 1,3,5-Trihydroxycyclohexatriene, Benzene, 1,3,5-trihydroxy-, Phloroglucinol, anhydrous, NSC 1572, MFCD00002286, CCRIS 4147, DHD7FFG6YS, UNII-DHD7FFG6YS, Benezene-1,3,5-triol, 5-Benzenetriol, NSC-1572, EINECS 203-611-2, BRN 1341907, Phloroglucinol (JAN), CHEBI:16204, AI3-08848, CHEMBL473159, 4-06-00-07361 (Beilstein Handbook Reference), PHLOROGLUCINOL [JAN], PHLOROGLUCINOL (MART.), PHLOROGLUCINOL [MART.], Floroglucin [Czech], Floroglucinol [Czech], PHLOROGLUCINOL (EP MONOGRAPH), PHLOROGLUCINOL [EP MONOGRAPH], NCGC00166270-01, 1,2,5-trihydroxybenzene, 1,5-Benzenetriol, 13X, Dilospan S (TN), Phloroglucinol [BAN], 1,5-Trihydroxybenzene, 1,5-Triol, Benzene,3,5-trihydroxy-, Phloroglucinol (anhydrous), WLN: QR CQ EQ, 1,3,5-trihydroxylbenzene, 1,3,5-trihydroxy-benzene, PHLOROGLUCINOL [MI], 1,3, 5-Trihydroxybenzene, SCHEMBL26311, 1,5-Trihydroxycyclohexatriene, Phloroglucinol, p.a., 99%, PHLOROGLUCINOL [WHO-DD], 1,3,5-Benzenetriol, anhydrous, DTXSID9048354, NSC1572, EDC49724, BBL018701, BDBM50249069, CS0115, STL146346, phloroglucinol (1,3,5-benzenetriol), Phloroglucinol, >=99.0% (HPLC), AKOS000119851, DB12944, FP12341, FS-4574, 1,3,5-Benzenetriol (ACD/Name 4.0), NCGC00166270-02, AC-10081, NS00013979, P0249, P1376, EN300-19648, Phloroglucinol 100 microg/mL in Acetonitrile, C02183, D00152, F13526, SBI-0653926.0001, A801919, Q899008, BRD-K00405906-001-01-9, Phloroglucinol, plant cell culture tested, BioReagent, F0001-0177, Z104474594, Phloroglucinol, Used to detect the presence of wood fiber., 1,3,5-Benzenetriol, 1,3,5-THB, 1,3,5-Trihydroxybenzene, InChI=1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9, Phloroglucinol (anhydrous), European Pharmacopoeia (EP) Reference Standard, 203-611-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Oligomeric phloroglucinols (phlorotannins) |
| Deep Smiles | OcccO)ccc6)O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | Phloroglucinol, also known as 1,3,5-benzenetriol or 1,3,5-trihydroxybenzene, belongs to phloroglucinols and derivatives class of compounds. Those are compounds containing a phloroglucinol (benzene-1,3,5-triol) moiety, which consists of a benzene ring bearing one hydroxyl group at positions 1,3, and 5. Phloroglucinol is soluble (in water) and a very weakly acidic compound (based on its pKa). Phloroglucinol can be found in a number of food items such as garden onion, tea, soft-necked garlic, and tarragon, which makes phloroglucinol a potential biomarker for the consumption of these food products. Phloroglucinol can be found primarily in feces. Phloroglucinol is an organic compound that is used in the synthesis of pharmaceuticals and explosives. It is a phenol derivative with antispasmodic properties that is used primarily as a laboratory reagent . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenetriols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P56817, Q9UBT6, P14679, P0C6X7, P0DTD1 |
| Iupac Name | benzene-1,3,5-triol |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT740 |
| Xlogp | 0.2 |
| Superclass | Benzenoids |
| Subclass | Benzenetriols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCDYQQDYXPDABM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -0.185 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.752 |
| Synonyms | 1,3,5-Trihydroxybenzene, Dilospan S, Phloroglucin, Phloroglucinol, Spasfon-Lyoc, 1,3,5-Benzenetriol, Benzene-1,3,5-triol, S-Trihydroxybenzene, 1,3, 5-Trihydroxybenzene, 1,3,5-Benzenetriol (acd/name 4.0), 1,3,5-Trihydroxy-benzene, 1,3,5-Trihydroxycyclohexatriene, 1,3,5-Triol, 3,5-Dihydroxyphenol, 5-Benzenetriol, 5-Hydroxyresorcinol, 5-Oxyresorcinol, 5-Oxyresorcinolphloroglucin, Benzene, trihydroxy, Benzene-S-triol, Floroglucin, Floroglucinol, Phloroglucine, Phloroglucinol (1,3,5-benzenetriol), Spasfon-lyoc, Sym-trihydroxybenzene, Spassirex, phloroglucin, phloroglucinol |
| Esol Class | Very soluble |
| Functional Groups | cO |
| Compound Name | Phloroglucinol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.216021533333333 |
| Inchi | InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H |
| Smiles | C1=C(C=C(C=C1O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phloroglucinols and derivatives |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17262333 - 3. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dryopteris Marginata (Plant) Rel Props:Reference:ISBN:9770972795006 - 20. Outgoing r'ship
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FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
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FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Reference:ISBN:9780387706375 - 29. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
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FOUND_INto/from Rhodiola Sinuata (Plant) Rel Props:Reference:ISBN:9788185042084 - 38. Outgoing r'ship
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FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Reference:ISBN:9780387706375 - 44. Outgoing r'ship
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FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15116939