3,4,5-Trimethoxybenzyl alcohol
PubChem CID: 77449
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| Compound Synonyms | 3,4,5-Trimethoxybenzyl alcohol, 3840-31-1, (3,4,5-Trimethoxyphenyl)methanol, Benzenemethanol, 3,4,5-trimethoxy-, 3,4,5-Trimethoxybenzylic alcohol, 3,4,5-Trimethoxybenzenemethanol, MDV94PFP33, 3,4,5-trimethoxyphenylmethanol, Benzyl alcohol, 3,4,5-trimethoxy-, EINECS 223-331-4, MFCD00004639, NSC-53949, AI3-38651, DTXSID20191742, NSC 53949, 3,4,5-trimethoxybenzylalcohol, 3,4,5-Trimethoxybenzenemethanol, 3,4,5-Trimethoxyphenylmethanol, NSC 53949, NSC53949, UNII-MDV94PFP33, SCHEMBL1122521, 3,4,5Trimethoxybenzylic alcohol, 3,4,5-trimethoxy benzyl alcohol, 3,4,5-trimethoxy-benzyl alcohol, DTXCID60114233, Benzenemethanol, 3,4,5trimethoxy, 3,4,5-trimethoxyl benzyl alcohol, (3,4,5-trimethoxyphenyl)-methanol, (3,4,5-Trimethoxyphenyl)methanol #, AKOS000119492, AC-5985, CS-W021081, FT28527, 3,4,5-Trimethoxybenzyl alcohol, 97%, AS-18786, SY015807, DB-293834, NS00030379, T1103, EN300-20134, 3,4,5-Trimethoxybenzenemethanol, 3,4,5-Trimethoxyphenylmethanol, NSC 53949, 223-331-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccCO))ccc6OC)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyl alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5-trimethoxyphenyl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPHLRCUCFDXGLY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.18 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.88 |
| Synonyms | 3,4,5-trimethoxybenzyl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO, cOC |
| Compound Name | 3,4,5-Trimethoxybenzyl alcohol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.481194457142857 |
| Inchi | InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alchornea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 5. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Corydalis Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corynanthe Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cota Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Juniperus Horizontalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lathyrus Tingitanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all