1-Phenyl-1,2-propanedione
PubChem CID: 11363
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| Compound Synonyms | 1-PHENYL-1,2-PROPANEDIONE, 1-Phenylpropane-1,2-dione, 579-07-7, Acetylbenzoyl, Acetyl benzoyl, Benzoylacetyl, Pyruvophenone, 1,2-Propanedione, 1-phenyl-, Methylphenylglyoxal, Benzoyl methyl ketone, Phenylmethyldiketone, 3-Phenyl-2,3-propanedione, Methyl phenyl diketone, Methyl phenyl glyoxal, Phenyl methyl diketone, FEMA No. 3226, 1-phenyl-1,2-propandione, 1-Phenyl-propane-1,2-dione, CCRIS 6297, ZB5XA3GD0I, NSC 7643, EINECS 209-435-2, MFCD00008755, CHEBI:63552, AI3-23868, NSC-7643, 2-OXOPROPIOPHENONE, 1-phenyl-1,2-dioxopropane, DTXSID3060372, 1-PHENYL-2-OXOPROPAN-1-ONE, 1-PHENYL-1,2-PROPANEDIONE [FHFI], UNII-ZB5XA3GD0I, phenyl-propane dione, 1Phenylpropane1,2dione, 3Phenyl2,3propanedione, alpha-keto-propiophenone, Phenyl-1,2-Propanedione, 1,2Propanedione, 1phenyl, 1-PHENYLPROPANEDIONE, SCHEMBL180411, CHEMBL192258, SCHEMBL8670415, DTXCID2042278, BDBM22724, FEMA 3226, NSC7643, 1-Phenyl-1,2-propanedione, 99%, s6009, AKOS003382258, CS-W019544, HY-W018758, 1-Phenyl-1,2-propanedione, 98%, FG, AS-11744, SY036428, DB-003204, NS00022411, P0210, EN300-98681, C17268, F11432, A831668, Q27132685, Z1255485389, 209-435-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6))))))C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in coffee aroma. Flavouring ingredient. 1-Phenyl-1,2-propanedione is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00748, P23141, P12337, P22303, P06276 |
| Iupac Name | 1-phenylpropane-1,2-dione |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT203, NPT166 |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVQVLAIMHVDZEL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.617 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | 1.148 |
| Synonyms | 1-Phenyl-1,2-dioxopropane, 1-Phenyl-1,2-propandione, 1-Phenylpropane-1,2-dione, 1,2-Propanedione, 1-phenyl-, 3-Phenyl-2,3-propanedione, Acetyl benzoyl, Acetylbenzoyl, Benzoyl methyl ketone, Benzoylacetyl, FEMA 3226, Methyl phenyl diketone, Methyl phenyl glyoxal, Methylphenylglyoxal, Phenyl methyl diketone, Phenylmethyldiketone, Pyruvophenone, 1-ph- 1,2-propanedione, 1-phenyl-1,2-propanedione, 1-phenylpropane-1,2-dione |
| Esol Class | Soluble |
| Functional Groups | cC(=O)C(C)=O |
| Compound Name | 1-Phenyl-1,2-propanedione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1138345636363636 |
| Inchi | InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 |
| Smiles | CC(=O)C(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all