Phenylacetone
PubChem CID: 7678
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| Compound Synonyms | Phenylacetone, 1-phenylpropan-2-one, 1-Phenyl-2-propanone, 103-79-7, Benzyl methyl ketone, Methyl benzyl ketone, Phenyl-2-propanone, 1-Phenylacetone, 2-Propanone, 1-phenyl-, 3-Phenyl-2-propanone, Phenylmethyl methyl ketone, phenyl acetone, 1-phenyl-propan-2-one, 136675-26-8, EINECS 203-144-4, O7IZH10V9Y, phenyl 2-propanone, AI3-02938, NSC-9827, PHENYLACETONE [MI], phenylaceton, CHEMBL3800510, CHEBI:52052, HSDB 8385, AMFETAMINE SULFATE IMPURITY B [EP IMPURITY], NSC 9827, Phenylacetone, 99%, AMFETAMINE SULFATE IMPURITY B (EP IMPURITY), UNII-O7IZH10V9Y, (phenyl)acetone, Phenyl2propanone, DEA No. 8501, alphaPhenylacetone, 1Phenyl2propanone, 1Phenylpropan2one, 3Phenyl2propanone, methylbenzyl ketone, 2Propanone, 1phenyl, 1-phenyl propanedione, 1-Phenylpropane-2-one, SCHEMBL43943, ghl.PD_Mitscher_leg0.660, DTXSID1059280, SCHEMBL13341529, NSC9827, Phenylacetone, analytical standard, BCP22277, BDBM50167968, STL373560, AKOS004905656, FP26929, NS00017966, A800807, Q418831, InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H, 203-144-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=O)Ccccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56545 |
| Iupac Name | 1-phenylpropan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCCDLTOVEPVEJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.982 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.046 |
| Synonyms | 1 -phenyl-2-propanone, benzyl methyl ketone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Phenylacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8911035999999997 |
| Inchi | InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| Smiles | CC(=O)CC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700696 - 2. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699491 - 4. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all