| Phytochemical Name : Isosafrole |
| PCNDIDI0120 |
| Pubchem CID : 637796 |
| Molecular formula: C10H10O2 |
| Canonical SMILES : CC=CC1=CC2=C(C=C1)OCO2 |
Synonymes : ISOSAFROLE|beta-Isosafrole|120-58-1|Izosafrol|(E)-Isosafrole|Isosafrol|trans-Isosafrole|RCRA waste number U141|Isosafrole (TGMX)|4043-71-4|5-(1-Propenyl)-1,3-benzodioxole|4-Propenyl-1,2-methylenedioxybenzene|1,3-Benzodioxole, 5-(1-propenyl)-|4-Propenylcatechol methylene ether|5-Prop-1-enyl-1,3-benzodioxole|5-[(E)-prop-1-enyl]-1,3-benzodioxole|5-[(E)-prop-1-enyl]benzo[1,3]dioxole|NSC 4884|6-(1-Propenyl)-1,3-benzodioxole|Benzene, 1,2-(methylenedioxy)-4-propenyl-|.beta.-Isosafrole|1,2-Methylenedioxy-4-propenylbenzene|1,3-Benzodioxole, 5-(1-propenyl)-, (E)-|CCRIS 353|3,4-(Methylenedioxy)-1-propenylbenzene|Benzene, 1,2-(methylenedioxy)-4-propenyl-, (E)-|HSDB 2862|trans-1,2-(Methylenedioxy)-4-propenylbenzene|EINECS 204-410-2|RCRA waste no. U141|3,4-Methylenedioxy-1-propenyl benzene|BRN 0082640|UNII-94BY31ALL6|AI3-02068|MLS001055464|94BY31ALL6|CHEBI:6054|UNII-W6337429LF|5-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole|SMR001227197|1,3-Benzodioxole, 5-(1-propen-1-yl)-|5-19-01-00552 (Beilstein Handbook Reference)|DTXCID00767|Isosafrole (6CI)|1,2-(Methylenedioxy)-4-propenylbenzene|CAS-120-58-1|DTXSID2020767|6-(1-propenil)-1,3-benzodioxol|6-(1-Propenyl)-1 3-benzodioxole|1,3-benzodioxol,5-(1-propenil)-|5-(propen-1-il)-1,3-benzodioxol|NSC 59192|NSC 92436|1,3-benzodioxol, 5-(1-propenil)-|5-(Propen-1-yl)-1 3-benzodioxole|3,4-(Metilendioxi)-1-propenilbenceno|1 2-(Methylenedioxy)-4-propenylbenzene|3 4-(Methylenedioxy)-1-propenylbenzene|5-(1-Propen-1-yl)-1,3-benzodioxole|Isosafrole Delisted December 8, 2006|benceno,1,2-(Metilendioxi)-4-propenil-|1,3-benzodioxol, 5-(1-propen-1-il)-|13-Benzodioxole 5-(1-propenyl)-(9CI)|benceno, 1,2-(Metilendioxi)-4-propenil-|1,2-METHYLENEDIOXY-4-PROPENYL-BENZENE|Benzene12-(methylenedioxy)-4-propenyl-(8CI)|Isosafrol, 1,2-(Metilendioxi)-4-propenilbenceno|5-((1E)-1-propenyl)-1,3-benzodioxole|Spectrum5_000388|ISOSAFROLE, TRANS-|1,3-Benzodioxole, 5-(1E)-1-propen-1-yl-|BSPBio_002813|SPECTRUM300533|SCHEMBL266169|CHEMBL487603|cid_637796|BDBM74206|DTXSID201316597|HMS1373B16|ISOSAFROLE TRANS-FORM [MI]|Tox21_201783|Tox21_302946|5-trans-propenyl-benzo-1,3-dioxole|BBL027540|CCG-38570|STK801280|AKOS001684145|LS-7468|SDCCGMLS-0066561.P001|W6337429LF|NCGC00090700-01|NCGC00090700-02|NCGC00090700-03|NCGC00090700-04|NCGC00090700-05|NCGC00090700-06|NCGC00256538-01|NCGC00259332-01|LS-30877|BB 0261403|(E)-5-(prop-1-enyl)benzo[d][1,3]dioxole|5-[(1E)-1-Propenyl]-1,3-benzodioxole #|SR-05000002391|5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole|Q1088741|SR-05000002391-1|BRD-K44005821-001-07-4 |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 2.540 |
| Log Po/w (XLOGP3) : 3.650 |
| Log Po/w (WLOGP) : 2.340 |
| Log Po/w (MLOGP) : 2.020 |
| Log Po/w (SILICOS-IT) : 2.840 |
| Consensus Log Po/w : 2.680 |

