Benzoic acid, 2,4,5-trimethoxy-
PubChem CID: 10276
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| Compound Synonyms | 2,4,5-Trimethoxybenzoic acid, 490-64-2, Benzoic acid, 2,4,5-trimethoxy-, Asaronic acid, EINECS 207-715-9, MFCD00002435, 9WDU77RBH9, AI3-38428, DTXSID4060076, Asarylic acid, Calamonic acid, 3,4,6-Trimethoxybenzoic Acid, Asaronic Acid, Asarylic Acid, Calamonic Acid, , UNII-9WDU77RBH9, ASARYLALDEHYDE_met008, SCHEMBL347214, 2,4,5-trimethoxy-benzoic acid, Benzoic acid, 2,4,5trimethoxy, DTXCID2040658, CHEBI:167419, BCP10509, HY-Y0586, 2,4,5-Trimethoxybenzoic acid, 99%, AKOS000120293, FT37856, AC-23556, AS-12059, PD166638, SY013542, DB-019816, CS-0015360, NS00031850, T2627, EN300-20535, F11250, Q63409348, Z104478682, 207-715-9, InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,5-trimethoxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KVZUCOGWKYOPID-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.012 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.663 |
| Compound Name | Benzoic acid, 2,4,5-trimethoxy- |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8193965999999997 |
| Inchi | InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12) |
| Smiles | COC1=CC(=C(C=C1C(=O)O)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients