| Phytochemical Name : Safrole |
| PCNDIDS0004 |
| Pubchem CID : 5144 |
| Molecular formula: C10H10O2 |
| Canonical SMILES : C=CCC1=CC2=C(C=C1)OCO2 |
Synonymes : safrole|94-59-7|Safrol|5-Allyl-1,3-benzodioxole|Shikimole|Shikomol|Safrene|Safrole MF|Sassafras|Shikimol|1,3-Benzodioxole, 5-(2-propenyl)-|Allylcatechol methylene ether|5-(2-Propenyl)-1,3-benzodioxole|m-Allylpyrocatechin methylene ether|4-Allyl-1,2-methylenedioxybenzene|Allylpyrocatechol methylene ether|3,4-(Methylenedioxy)allylbenzene|4-Allylpyrocatechol formaldehyde acetal|1-Allyl-3,4-methylenedioxybenzene|Allyldioxybenzene methylene ether|RCRA waste number U203|5-prop-2-enyl-1,3-benzodioxole|Caswell No. 729|1,2-Methylenedioxy-4-allylbenzene|Benzene, 4-allyl-1,2-(methylenedioxy)-|1,3-Benzodioxole, 5-allyl-|CCRIS 553|NSC 11831|Benzene, 1,2-methylenedioxy-4-allyl-|HSDB 2653|EINECS 202-345-4|EPA Pesticide Chemical Code 097901|UNII-RSB34337V9|BRN 0136380|5-allylbenzo[d][1,3]dioxole|CHEBI:8994|3,4-methylenedioxy-allylbenzene|3-(3,4-Methylenedioxyphenyl)prop-1-ene|DTXSID0021254|AI3-00514|RSB34337V9|NSC-11831|4-Allyl-1,2-(methylenedioxy)benzene|RCRA waste no. U203|DTXCID601254|(Allyldioxy)benzene methylene ether|5-19-01-00553 (Beilstein Handbook Reference)|NSC11831|1,2-methylenedioxy-4-allyl-Benzene|1-Allyl-3,4-(methylenedioxy)benzene|(1,2-(Methylenedioxy)-4-allyl)benzene|M-ALLYL PYROCATECHINMETHYLENE ETHER|SAFROLE (IARC)|SAFROLE [IARC]|1,3-Benzodioxole, 5-(2-propen-1-yl)-|3-[(3,4-Methylenedioxy)phenyl]-1-propene|5-(prop-2-en-1-yl)-2H-1,3-benzodioxole|SAFROLE (USP-RS)|SAFROLE [USP-RS]|5-allyl-benzo(1,3)dioxole|5-allyl-benzo[1,3]dioxole|Safroles|Safrols|CAS-94-59-7|[1,2-(Methylenedioxy)-4-allyl]benzene|Rhyuno|Safrol glass|4 Allyl 1,2 methylenedioxybenzene|4-Allyl-1,2-methylenedioxybenzenes|4-Allyl-procatecol|Alda-89|Spectrum_001446|Safrole, >=97%|1, 5-allyl-|SAFROLE [MI]|Spectrum2_000775|Spectrum3_001105|Spectrum4_001939|Spectrum5_000843|5-Alil-1,3-benzodioxol|SAFROLE--PROHIBITED|5-Allyl-1 3-benzodioxole|5-Allylbenzo[1,3]dioxole|1, 5-(2-propenyl)-|5-allyl-1,3-benzodiox ole|5-allyl-benzo-1,3-dioxole|SCHEMBL56828|BSPBio_002810|KBioGR_002319|KBioSS_001926|MLS001056251|DivK1c_001022|SPECTRUM1503620|SPBio_000850|3,4-Methylenedioxy-allybenzene|4-allylcatechol methylene ether|CHEMBL242273|3 4-Methylenedioxy-allylbenzene|5-?Allyl-?1,3-?benzodioxole|SCHEMBL13045858|Benzodioxole, 5-(2-propenyl)-|HMS503M05|KBio1_001022|KBio2_001926|KBio2_004494|KBio2_007062|KBio3_002030|NINDS_001022|5-prop-2-enylbenzo[1,3]dioxole|HMS1922E22|NCI-C00362|1,3-benzodioxol,5-(2-propenil)|1-Allyl-3 4-methylenedioxybenzene|3, 4-(Methylenedioxy)allylbenzene|4-allylpyrocatechol methylene ether|5-(2-Propenyl)-1 3-benzodioxole|safrole; 5-allyl-1,3-benzodioxole|1-Allyl,3,4-methylenedioxy benzene|Tox21_202439|Tox21_300520|MFCD00005841|1,2-(Methylenedioxy)-4-allylbenzene|3-Allyl-1,2-(methylenedioxy)benzene|4-Allyl-1 2-(methylenedioxy)benzene|benceno, 4-alil-1,2-(metilendioxi)|WLN: T56 BO DO CHJ G2U1|(E)5-1-Propenyl]-1,3-benzodioxole|AKOS016017163|1, 2-(Methylenedioxy)-4-allylbenzene|4-?Allyl-?1,2-?methylenedioxybenzene|4-Allyl-1, 2-(methylenedioxy)benzene|4-Allyl-1,2-(methylenedioxy)-benzene|5-Allyl-1,3-benzodioxolerlet DS Base|CCG-214763|CS-O-14422|FS-3451|LS-1965|SDCCGMLS-0066708.P001|3-(3,4-methylendioxyphenyl)-1-propene|5-(2-propen-1-yl)-1,3-benzodioxole|IDI1_001022|USEPA/OPP Pesticide Code: 097901|4-Allyl-1,2-(methylened ioxy)-benzene|NCGC00091122-01|NCGC00091122-02|NCGC00091122-03|NCGC00091122-04|NCGC00091122-05|NCGC00091122-06|NCGC00254416-01|NCGC00259988-01|3-(3 4-Methylenedioxyphenyl)prop-1-ene|AC-34312|SMR001216599|1,3-benzodioxol, 5-(2-propen-1-il)-|13-Benzodioxole 5-(2-propenyl)-(9CI)|5-(2-Propenyl)-1,3-benzodioxole, 9CI|4-Allyl-1,2-(methylenedioxy)benzene, 8CI|FT-0606467|Benzene 4-allyl-12-(methylenedioxy)-(8CI)|Safrol; (5-(2-Propenyl)-1,3-benzodioxole)|Q412424|SR-05000002392|Safrole, certified reference material, TraceCERT(R)|SR-05000002392-1|BENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLE|4-Allyl-1,2-methylenedioxybenzene; 5-Prop-2-enyl-1,3-benzodioxole |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 2.460 |
| Log Po/w (XLOGP3) : 2.960 |
| Log Po/w (WLOGP) : 2.140 |
| Log Po/w (MLOGP) : 2.020 |
| Log Po/w (SILICOS-IT) : 3.010 |
| Consensus Log Po/w : 2.520 |

