Pyrogallol
PubChem CID: 1057
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| Compound Synonyms | pyrogallol, benzene-1,2,3-triol, 87-66-1, 1,2,3-trihydroxybenzene, pyrogallic acid, 1,2,3-benzenetriol, fourrine PG, Fouramine Brown AP, fourrine 85, Pyro, Piral, C.I. Oxidation Base 32, fouramine base ap, C.I. 76515, 1,2,3-Trihydroxybenzen, CI Oxidation Base 32, Benzene, 1,2,3-trihydroxy-, NSC 5035, 2,3-Dihydroxyphenol, CCRIS 1940, HSDB 794, NSC-5035, EINECS 201-762-9, UNII-01Y4A2QXY0, BRN 0907431, 01Y4A2QXY0, CI 76515, DTXSID6025983, CHEBI:16164, AI3-00709, 1,2,3-Trihydroxybenzen [Czech], 1,2,3-TRIHYDROXY-BENZENE, benzene-1,2-3-triol, MFCD00002192, CHEMBL307145, DTXCID905983, 4-06-00-07327 (Beilstein Handbook Reference), Benzene-1,2,3-triol (Pyrogallol), NCGC00091507-01, PYROGALLOL (MART.), PYROGALLOL [MART.], 1,2,3-Trihydroxybenzen (CZECH), acid, Pyrogallic, CAS-87-66-1, Pyrogallol [NF], PYG, PYROGALLOL, ACS, Pyrogallic, trihydroxybenzene, 1,3-Benzenetriol, PYROP, Pyrogallol ACS grade, 1,3-Trihydroxybenzen, Pyrogallic Acid,(S), Pyrogallol (Standard), 1,3-Trihydroxybenzene, PYROGALLOL [MI], Pyrogallol, ACS reagent, PYROGALLOL [HSDB], Benzene,2,3-trihydroxy-, WLN: QR BQ CQ, PYROGALLOL [VANDF], SCHEMBL3532, PYROGALLOL [WHO-DD], C.I. Oxidation Base 32, MLS001066376, Pyrogallol, analytical standard, 1,2,3-Trihydroxybenzene, XIV, Pyrogallol, >=98% (HPLC), Pyrogallol, p.a., ACS reagent, GTPL13596, HY-N1579R, NSC5035, BCP15871, HY-N1579, Pyrogallol, ACS reagent, >=99%, STR08708, Tox21_111143, Tox21_202373, BBL011607, BDBM50031472, Pyrogallol, Vetec(TM) reagent grade, s3885, STL163335, AKOS000120163, CCG-266100, CS-W019928, FP39697, 1,2,3-Benzenetriol (ACD/Name 4.0), NCGC00091507-02, NCGC00091507-03, NCGC00259922-01, Pyrogallol, purum, >=98.0% (HPLC), AC-11384, BP-12538, DA-40956, GMN, Pyrogallol, SAJ first grade, >=98.0%, SMR000471842, Pyrogallol, JIS special grade, >=99.0%, NS00014915, P0570, EN300-18055, A11637, C01108, AB-131/40221933, Q388692, Z57127553, 2,3-Dihydroxyphenol, Benzene-1,2,3-triol, NSC 5035, F0001-2163, InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9, 201-762-9, 30813-84-4 |
|---|---|
| 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 |
| Deep Smiles | OccO)cccc6O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | 1,2,3-trihydroxybenzene, also known as pyrogallic acid or 1,2,3-benzenetriol, is a member of the class of compounds known as 5-unsubstituted pyrrogallols. 5-unsubstituted pyrrogallols are pyrrogallols that are unsubstituted at th5-position of the benzene ring. 1,2,3-trihydroxybenzene is soluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,3-trihydroxybenzene can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 1,2,3-trihydroxybenzene a potential biomarker for the consumption of these food products. 1,2,3-trihydroxybenzene can be found primarily in blood, feces, and urine. 1,2,3-trihydroxybenzene is an organic compound with the formula C6H3(OH)3. It is a white water-soluble solid although samples are typically brownish because of its sensitivity toward oxygen. It is one of three isomeric benzenetriols . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenetriols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q9BEG3, P16581, P16109, P14151, P54300, P23739, P35354, n.a., P02545, P46063, Q9NUW8, P00352, Q9F4F7, P16050, P15428, Q99714, O15648, Q13951, Q96KQ7, P00915, P00918, P23280, Q2PCB5, P11473, P03372, P10275, Q12809, Q9UBT6, P54855, P12530, P00533, P06241, Q16236, O94925, P10145, P14679, P27695, P05089, P50579 |
| Iupac Name | benzene-1,2,3-triol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT31, NPT483, NPT47, NPT50, NPT94, NPT792, NPT151, NPT149, NPT947, NPT233, NPT1063, NPT285, NPT14 |
| Xlogp | 0.5 |
| 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 | WQGWDDDVZFFDIG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | 0.328 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.238 |
| Synonyms | 1,2,3-Trihydroxybenzene, Pyrogallic acid, Pyrogallol, Pyrogallol, 8CI, 1,2,3-Benzenetriol, Benzene-1,2,3-triol, Pyrogallate, Acid, pyrogallic, 1,2,3-Benzenetriol (acd/name 4.0), 1,2,3-Trihydroxy-benzene, 1,2,3-Trihydroxybenzen, 2,3-Dihydroxyphenol, C.I. oxidation base 32, Fouramine base ap, Fouramine brown ap, Fourrine 85, Fourrine PG, Phenol, Piral, Pyro, pyrogallol |
| Esol Class | Very soluble |
| Functional Groups | cO |
| Compound Name | Pyrogallol |
| 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 | -1.442821533333333 |
| Inchi | InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H |
| Smiles | C1=CC(=C(C(=C1)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 5-unsubstituted pyrrogallols |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asplenium Trichomanes (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362089 - 6. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Corymbia Calophylla (Plant) Rel Props:Reference:ISBN:9788172362300 - 13. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cuscuta Reflexa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12063567 - 15. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Epilobium Angustifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19846877 - 17. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Flueggea Leucopyrus (Plant) Rel Props:Reference:ISBN:9770972795006 - 22. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Handroanthus Impetiginosus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1345 - 24. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776 - 25. Outgoing r'ship
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FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Peperomia Duclouxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Reference:ISBN:9789327275590 - 31. Outgoing r'ship
FOUND_INto/from Phyllanthus Reticulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Rhodiola Sinuata (Plant) Rel Props:Reference:ISBN:9788185042084 - 35. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
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FOUND_INto/from Rumex Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Saxifraga Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788172360818