Phthalide
PubChem CID: 6885
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| Compound Synonyms | PHTHALIDE, 87-41-2, Isobenzofuran-1(3H)-one, 2-Benzofuran-1(3H)-one, 1-Phthalanone, 1(3H)-Isobenzofuranone, Phthalolactone, 3H-2-benzofuran-1-one, 3H-isobenzofuran-1-one, Isobenzofuranone, 1-Isobenzofuranone, Phthalanone, 1,3-dihydro-2-benzofuran-1-one, MFCD00005906, CCRIS 3598, CHEBI:38085, 2-Hydroxymethylbenzoic acid, gamma-lactone, NSC 1469, EINECS 201-744-0, UNII-8VV922U86J, BRN 0114632, DTXSID0052594, AI3-05785, 8VV922U86J, NSC-1469, PHTHALIDE [FHFI], 2-Hydroxymethylbenzoic acid, .gamma.-lactone, CHEMBL2391738, DTXCID7031167, FEMA NO. 4195, EC 201-744-0, 5-17-10-00007 (Beilstein Handbook Reference), Phthalide, 98%, 1Phthalanone, 1Isobenzofuranone, isobenzofuran-1-one, 591234-45-6, (3H)-isobenzofuranone, 1(3H)Isobenzofuranone, 1H-Isobenzofuran-3-one, Butylphthalide Impurity 4, isobenzofuran-1 (3H)-one, SCHEMBL22284, 2-benzofuran-1(3 H)-one, Phthalide, analytical standard, 2-Benzofuran-1(3H)-one #, F1172-0018, CHLORTALIDONE IMPURITY 7, 3-oxo-1,3-dihydro-isobenzofuran, NSC1469, 2-Hydroxymethylbenzoate, g-lactone, HMS1625A13, 2-Hydroxymethylbenzoate, I3-lactone, Tox21_303762, BDBM50491969, STK802334, 2-Hydroxymethylbenzoate, gamma-lactone, AKOS000121167, 2-Hydroxymethylbenzoic acid, g-lactone, CS-W016536, HY-W015820, 2Hydroxymethylbenzoic acid, gammalactone, CAS-87-41-2, 2-Hydroxymethylbenzoic acid, I3-lactone, NCGC00357058-01, DA-76838, SY001701, DB-072577, NS00008646, P0401, EN300-25532, A26520, AE-641/30105043, Q7188203, 2-Hydroxymethylbenzoic acid, laquo gammaRaquo -lactone, 2-Hydroxymethylbenzoic acid, laquo gammaraquo-lactone, 4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone (9CI), Z211309000, 1,3-Dihydrobenzo[C]furan-2-one, 2-Benzofuran-1(3H)-one, 2-Hydroxymethylbenzoic acid, gamma-lactone, Phthalolactone, 201-744-0, 608-088-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | O=COCcc5cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Isocoumarans |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, P21397 |
| Iupac Name | 3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT582, NPT261 |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isobenzofuranones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H6O2 |
| Scaffold Graph Node Bond Level | O=C1OCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNZQDUSMALZDQF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.986 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.769 |
| Synonyms | 1-Isobenzofuranone, 1-Phthalanone, 1(3H)-Isobenzofuranone, 2-Benzofuran-1(3H)-one, 2-Hydroxymethylbenzoate, g-lactone, 2-Hydroxymethylbenzoate, gamma-lactone, 2-Hydroxymethylbenzoate, γ-lactone, 2-Hydroxymethylbenzoic acid, «, gamma», -lactone, 2-Hydroxymethylbenzoic acid, g-lactone, 2-Hydroxymethylbenzoic acid, gamma-lactone, 2-Hydroxymethylbenzoic acid, laquo gammaraquo -lactone, 2-Hydroxymethylbenzoic acid, γ-lactone, 3-Butylidene-7-hydroxyphthalide, 3-oxo-1,3-dihydro-Isobenzofuran, 3H-isobenzofuran-1-one, Isobenzofuranone, Phthalolactone, 3-oxo-1,3-Dihydro-isobenzofuran, 3H-Isobenzofuran-1-one, Phthalide, phthalide, phthalides |
| Substituent Name | Phthalide, Benzenoid, Lactone, Carboxylic acid ester, Oxacycle, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 134.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6196308 |
| Inchi | InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 |
| Smiles | C1C2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phthalides |
| Np Classifier Superclass | Cyclic polyketides |
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FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
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FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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