Hemipic acid
PubChem CID: 68209
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| Compound Synonyms | 3,4-Dimethoxyphthalic acid, 518-90-1, Hemipic acid, Hemipinic acid, 3,4-Dimethoxy-1,2-benzenedicarboxylic acid, GF46H3Q77T, EINECS 208-259-3, NSC-134534, 1,2-Benzenedicarboxylic acid, 3,4-dimethoxy-, DTXSID30199739, 3,4-DIMETHOXYBENZENE-1,2-DICARBOXYLIC ACID, NSC 134534, PHTHALIC ACID, 3,4-DIMETHOXY-, Hemipinsaure, UNII-GF46H3Q77T, Oprea1_748262, SCHEMBL582414, 3,4-Dimethoxyphthalic acid #, DTXCID40122230, CHEBI:174163, 3,4-DIMETHOXY-PHTHALIC ACID, NSC134534, AKOS000276743, NS00032368, EN300-218744, Z2049998151, 208-259-3 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Description | Isolated from poppy straw (Papaver somniferum). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethoxyphthalic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C10H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSWJYWSRUJSAFH-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -1.418 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.319 |
| Synonyms | 1,2-Benzenedicarboxylic acid, 3,4-dimethoxy-, 3,4-Dimethoxy-1,2-benzenedicarboxylic acid, 3,4-Dimethoxyphthalic acid, Hemipic acid, Hemipinic acid |
| Compound Name | Hemipic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 226.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.190041599999999 |
| Inchi | InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) |
| Smiles | COC1=C(C(=C(C=C1)C(=O)O)C(=O)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients