Propyl Gallate
PubChem CID: 4947
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| Compound Synonyms | propyl gallate, 121-79-9, Propyl 3,4,5-trihydroxybenzoate, N-Propyl gallate, Progallin P, Gallic acid, propyl ester, Tenox PG, Nipagallin P, Gallic acid propyl ester, NIPA 49, 3,4,5-Trihydroxybenzoic acid propyl ester, Benzoic acid, 3,4,5-trihydroxy-, propyl ester, FEMA No. 2947, n-Propyl 3,4,5-trihydroxybenzoate, Gallic acid n-propyl ester, Propylester kyseliny gallove, 3,4,5-Trihydroxybenzene-1-propylcarboxylate, Gallate, Propyl, n-Propyl ester of 3,4,5-trihydroxybenzoic acid, Pro gallin P, Nipanox S 1, NSC 2626, NCI-C505888, CCRIS 541, Propyl gallate (NF), Propyl gallate [NF], 3,4,5-Trihydroxybenzoic acid, propyl ester, 3,4,5-Trihydroxybenzoic acid n-propyl ester, HSDB 591, Propyl galiate, n-propyl-gallate, Sustane PG, n-Propyl-3,4,5-Trihydroxybenzoate, NSC-2626, Propyl gallate (e 310), EINECS 204-498-2, Propylester kyseliny gallove [Czech], Gallic acid, n-propyl ester, UNII-8D4SNN7V92, 8D4SNN7V92, INS NO.310, DTXSID5021201, AI3-17136, INS-310, NSC2626, Anhydrous propyl gallate (e 310), Gallic acid-propyl ester, MFCD00002196, PROPYL GALLATE [II], PROPYL GALLATE [MI], CHEMBL7983, E310, PROPYL GALLATE [FCC], PROPYL GALLATE [FHFI], PROPYL GALLATE [HSDB], PROPYL GALLATE [VANDF], DTXCID901201, PROPYL GALLATE [MART.], E-310, PROPYL GALLATE [USP-RS], PROPYL GALLATE [WHO-DD], CHEBI:10607, FEMA 2947, PROPYL GALLATE [EP MONOGRAPH], NCGC00164234-01, PROPYL GALLATE (II), PROPYL GALLATE (MART.), PROPYL GALLATE (USP-RS), Propylester kyseliny gallove (Czech), PROPYL GALLATE (EP MONOGRAPH), CAS-121-79-9, Propylgallate, nPropyl gallate, Propylgallate,(S), Propyl gallate, powder, Propyl gallate, 98%, 3,4,5-Trihydroxy-benzoic acid propyl ester, Propyl gallate (Standard), Oprea1_580415, SCHEMBL22630, CBDivE_013134, 56274-95-4, BIDD:ER0334, Propyl 3,5-trihydroxybenzoate, PROPYL GALLATE [INCI], WLN: QR BQ CQ EVO3, propyl 3,4,5trihydroxybenzoate, HY-N0524R, n-Propyl 3,5-trihydroxybenzoate, nPropyl 3,4,5trihydroxybenzoate, Propyl gallate, >=98%, FCC, NCI-C50588, BCP13340, HY-N0524, Tox21_113531, Tox21_202286, Tox21_300060, BDBM50032154, s5113, AKOS001603853, CCG-207932, DB12450, FP32547, 3,4,5Trihydroxybenzene1propylcarboxylate, NCGC00164234-02, NCGC00164234-03, NCGC00164234-04, NCGC00254138-01, NCGC00259835-01, 3,5-Trihydroxybenzene-1-propylcarboxylate, 3,5-Trihydroxybenzoic acid, propyl ester, AC-11365, AC-34485, AS-11986, NCI60_002094, Propyl gallate, USP, 98.0-102.0%, 3,4,5Trihydroxybenzoic acid npropyl ester, 3,4,5Trihydroxybenzoic acid, propyl ester, DB-003766, DB-327302, Benzoic acid,4,5-trihydroxy-, propyl ester, CS-0009059, EU-0036319, G0018, NS00013163, Benzoic acid, 3,4,5trihydroxy, propyl ester, n-Propyl ester of 3,5-trihydroxybenzoic acid, nPropyl ester of 3,4,5trihydroxybenzoic acid, D02382, E80666, Propyl gallate, antioxidant, >=98.0% (HPLC), Q608726, SR-01000944710, Propyl gallate, for microscopy, >=98.0% (HPLC), SR-01000944710-1, 3,4,5-TRIHYDROXYBENZOIC ACID, N-PROPYL ESTER, EFFF5FFA-651C-4DE3-A25F-D807C65D5537, Flavor and Extract Manufacturers' Association No. 2947, N-PROPYL ESTER OF 3,4,5- TRIHYDROXYBENZOIC ACID, Propyl gallate, European Pharmacopoeia (EP) Reference Standard, Propyl gallate, United States Pharmacopeia (USP) Reference Standard, Propyl gallate, Pharmaceutical Secondary Standard, Certified Reference Material |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCOC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Antioxidant used in foods especies animal fats and vegetable oils. Synergistic with other antioxidants such as Butylated hydroxyanisole <ht>DNB28-K</ht> and 2,6-Di-tert-butyl-4-methylphenol <ht>HCH42-H</ht>. Especies effective with polyunsaturated fats. Indirect food additive arising from paper or board packaging, adhesives and food contact polymers Propyl gallate is an anti-oxidant. It protects against oxidation by hydrogen peroxide and oxygen free radicals, in a catalytic manner similar to superoxide dismutase., Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. It is an antioxidant added to foods containing oils and fats to prevent oxidation.[citation needed] As a food additive, it is used under the E number E310. Propyl gallate is found in corn. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| 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., P47989, P03372, P10275, Q03181, P04150, P22309, Q9HAW8, P19224, Q9HAW7, O60656, Q16236, O94925, P58335, Q9NUW8 |
| Iupac Name | propyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT967 |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTHYODDOHIVTJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -1.867 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.381 |
| Synonyms | 3,4,5-Trihydroxybenzene-1-propylcarboxylate, 3,4,5-Trihydroxybenzoic acid n-propyl ester, 3,4,5-Trihydroxybenzoic acid propyl ester, 3,4,5-Trihydroxybenzoic acid, propyl ester, Benzoic acid, 3,4,5-trihydroxy-, propyl ester, E310, FEMA 2947, Gallate, propyl, Gallic acid n-propyl ester, Gallic acid propyl ester, Gallic acid, propyl ester, n-Propyl 3,4,5-trihydroxybenzoate, n-Propyl ester of 3,4,5-trihydroxybenzoic acid, N-propyl gallate, n-Propyl-3,4,5-Trihydroxybenzoate, N-propyl-gallate, Nipa 49, Nipagallin p, Nipanox S 1, PG, Pro gallin p, Progallin p, Propyl 3,4,5-trihydroxybenzoate, Propyl galiate, Propyl gallate, Propyl gallate (NF), Propyl gallic acid, Propylester kyseliny gallove, Sustane PG, Tenox PG, 3,4,5-Trihydroxybenzoic acid N-propyl ester, e310, Gallic acid N-propyl ester, N-Propyl 3,4,5-trihydroxybenzoate, N-Propyl ester OF 3,4,5-trihydroxybenzoic acid, N-Propyl gallate, N-Propyl-3,4,5-trihydroxybenzoate, N-Propyl-gallate, Nipagallin P, pro Gallin P, Progallin P, N-Propyl gallic acid, n-propyl gallate, propyl gallate |
| Substituent Name | Galloyl ester, Benzoate ester, Pyrogallol derivative, Benzylether, Benzenetriol, 1,2-diphenol, Benzoyl, Phenol, Polyol, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Propyl Gallate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 212.2 |
| 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 | -2.3216461999999995 |
| Inchi | InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 |
| Smiles | CCCOC(=O)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 | Galloyl esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nevadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bersama Yangambiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Castanopsis Sclerophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Conocephalum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cordylanthus Kingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Croton Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Disynaphia Halimifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Doodia Picta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eragrostis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Forsteronia Refracta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Fridericia Chica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Grewia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Gymnocarpium Robertianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Heliotropium Floridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Heterotheca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hovenia Acerba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all