1,4-Cyclohexadiene-1,2-dicarboxylic anhydride
PubChem CID: 138348
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| Compound Synonyms | 4773-89-1, 1,4-Cyclohexadiene-1,2-dicarboxylic anhydride, 4,7-Dihydro-2-benzofuran-1,3-dione, 1,3-Isobenzofurandione, 4,7-dihydro-, 1,4-CYCLOHEXADIENE-1,2-DICARBOXYLICANHYDRIDE, DTXSID00197262, NSC 122938, Cyclohexa-1,4-diene-1,2-dicarboxylic acid, anhydride, 3,6-Dihydrophthalic anhydride, NSC122938, SCHEMBL1045077, DTXCID10119753, isobenzofuran-1,3(4H,7H)-dione, AKOS006274922, NSC-122938, 4,7-Dihydro-2-benzofuran-1,3-dione #, DB-080730 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dihydro-2-benzofuran-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C8H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCGJCRKHWHYKIE-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.97 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.871 |
| Compound Name | 1,4-Cyclohexadiene-1,2-dicarboxylic anhydride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 150.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3882245999999998 |
| Inchi | InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2 |
| Smiles | C1C=CCC2=C1C(=O)OC2=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients