1,2,4-Trimethoxybenzene
PubChem CID: 67284
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| Compound Synonyms | 1,2,4-Trimethoxybenzene, 135-77-3, Benzene, 1,2,4-trimethoxy-, Hydroxyhydroquinone trimethyl ether, UNII-3KU3WD07SS, EINECS 205-219-7, 3KU3WD07SS, EPA Pesticide Chemical Code 040515, DTXSID5035163, AI3-20797, MFCD00008360, CHEMBL1668605, DTXCID3015163, AGIQIOSHSMJYJP-UHFFFAOYSA-, 1,2,5-TRIMETHOXYBENZENE, 1,3,4-TRIMETHOXYBENZENE, TRIMETHOXYBENZENE, 1,2,4-, 1,2,4-BENZENETRIOL TRIMETHYL ETHER, 2,4,5-trimethoxybenzene, 1,3,4-trimethoxy benzene, SCHEMBL481491, 1,2,4-Trimethoxybenzene, 97%, CHEBI:167092, STR04198, Tox21_300993, BDBM50336489, AKOS015851701, CS-W017803, FT33474, PS-5199, NCGC00164023-01, NCGC00164023-02, NCGC00254895-01, AC-23662, CAS-135-77-3, SY014691, DB-038069, NS00024400, T1130, EN300-187594, F11207, Q27257439, Z1255382978, 205-219-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6)OC)))OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00915, P00918, Q16790, O43570, Q9ULX7, P43166 |
| Iupac Name | 1,2,4-trimethoxybenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AGIQIOSHSMJYJP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,2,4-trimethoxybenzene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 1,2,4-Trimethoxybenzene |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| 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 |
| Inchi | InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3 |
| Smiles | COC1=CC(=C(C=C1)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Duguetia Chrysocarpa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Virola Surinamensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492