Phenylpropanone

  • GreenMolBD CID : 55
  • Molecular Formula : C9H10O
  • Molecular Weight : 134.178
  • Exact Molecular Mass : 134.073
  • IUPAC Name : 1-phenylpropan-2-one
  • InChI : InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
  • InChI Key : QCCDLTOVEPVEJK-UHFFFAOYSA-N
  • Canonical SMILES : CC(=O)CC1=CC=CC=C1
  • Isomeric SMILES : CC(=O)Cc1ccccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

1.2. Taxonomy Tree

1.3. Alternative Parent

Ketones; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Phenylpropane; Ketone; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Carbonyl group; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.81807 17.07 0 1 10 2 6 6 4.0827 203.336 155.611 0.659882

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-31.454277 2.57 -4.775 -9.61774 0.06774 4.843

4. Compound Reactivity

DLP nRFG nLMR
2 1 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 0.902883 7334.7 0.226947 Mild Strong None Degradable 0.100109 54.1604

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
Phenylacetone
1-phenylpropan-2-one
1-Phenyl-2-propanone
Benzyl methyl ketone
103-79-7
Phenyl-2-propanone
2-Propanone, 1-phenyl-
Methyl benzyl ketone
3-Phenyl-2-propanone
1-Phenylacetone
Phenylmethyl methyl ketone
phenyl acetone
UNII-O7IZH10V9Y
NSC 9827
Phenylacetone, 99%
1-phenyl-propan-2-one
EINECS 203-144-4
AI3-02938
DEA No. 8501
CHEMBL3800510
QCCDLTOVEPVEJK-UHFFFAOYSA-N
136675-26-8
(phenyl)acetone
methylbenzyl ketone
Propanone, 1-phenyl-
PubChem20843
1-Phenylpropane-2-one
AC1L1PB3
O7IZH10V9Y
SCHEMBL43943
ghl.PD_Mitscher_leg0.660
DTXSID1059280
SCHEMBL13341529
CHEBI:52052
CTK0H4858
NSC9827
Phenylacetone, analytical standard
BB_SC-9450
NSC-9827
ZINC1700205
BBL027835
BDBM50167968
STL373560
AKOS004905656
AN-5900
MCULE-2102027204
2-Propanone, 1-phenyl- (8CI,9CI)
AK113850
BC250367
OR038111
OR195976
OR274427
OR379703
KB-160324
KB-219734
LS-123152
FT-0608236
C15512
A800807
I01-1989
F0000-0002
InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H
Dextroamphetamine Related Compound B, United States Pharmacopeia (USP) Reference Standard
823270-75-3
Phenylpropanone

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Phenylpropanone
Abelmoschus esculentus (L.) Moench Pod 3
Tamarindus indica Pulp 10

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
347812289Life ChemicalsSource URLSource DetailF0000-0002Source Record URL
322067176ChemShuttleSource URLSource Detail149409Source Record URL
184014705Vitas-M LaboratorySource URLSource DetailBBL027835Source Record URL
173896944Vitas-M LaboratorySource URLSource DetailSTL373560Source Record URL
223653255AN PharmaTechSource URLSource DetailAN-5900Source Record URL
152236177CAPOTSource URLSource Detail20843Source Record URL
143490661CAPOTSource URLSource DetailPubChem20843Source Record URL
355074529MuseChemSource URLSource DetailM119094Source Record URL
355194852MuseChemSource URLSource DetailR065203Source Record URL
329749559Sigma-AldrichSource URLSource Detail1180026_USPSource Record URL
329750209Sigma-AldrichSource URLSource Detail135380_ALDRICHSource Record URL
329758132Sigma-AldrichSource URLSource Detail55528_SIALSource Record URL
57324405NovoSeekSource URLSource Detail7678Source Record URL
109452859AKos Consulting & SolutionsSource URLSource DetailAKOS004905656Source Record URL
256259578ZINCSource URLSource DetailZINC1700205Source Record URL
104315660ABI ChemSource URLSource DetailAC1L1PB3Source Record URL
355243835MolMallSource URLSource Detail12126Source Record URL
166222096MculeSource URLSource DetailMCULE-2102027204Source Record URL
329731285VladaChemSource URLSource DetailVL130749Source Record URL
3136006ChemExper Chemical DirectorySource URLSource DetailHeTH@@RYyTYZ`@@@@Source Record URL
348519743Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0037894Source Record URL
163303635ChemTikSource URLSource DetailCTK0H4858Source Record URL
318277034Chem-Space.com DatabaseSource URLSource DetailCSC000070299Source Record URL
336347933Angene ChemicalSource URLSource DetailAGN-PC-0WH211Source Record URL
318504608CambridgeChemSource URLSource DetailM7708Source Record URL
355045529Yuhao ChemicalSource URLSource DetailYH22297Source Record URL
126666483ChemMolSource URLSource Detail49400613Source Record URL
241033324ChemMolSource URLSource Detail99042428Source Record URL
340519948LGC StandardsSource URLSource DetailMM0741.04Source Record URL
85171813ISpharmSource URLSource DetailI01-1989Source Record URL
252377337AHH Chemical co.,ltdSource URLSource DetailMT-20978Source Record URL
131293294Amadis ChemicalSource URLSource DetailA800807Source Record URL
172826301Nanjing KaimuboSource URLSource DetailKB-160324Source Record URL
172869127Nanjing KaimuboSource URLSource DetailKB-219734Source Record URL
162219052Chembase.cnSource URLSource Detail124699Source Record URL
164793394Finetech Industry LimitedSource URLSource DetailFT-0608236Source Record URL
292428622Aurora Fine Chemicals LLCSource URLSource DetailA00.566.825Source Record URL
354314248iChemical Technology USA IncSource URLSource DetailEBD38163Source Record URL
3603350091717 CheMall CorporationSource URLSource DetailBG07176297Source Record URL
196108135BoerchemSource URLSource DetailBC250367Source Record URL