| Phytochemical Name : Thymoquinone |
| PCNDIDT0066 |
| Pubchem CID : 10281 |
| Molecular formula: C10H12O2 |
| Canonical SMILES : CC1=CC(=O)C(=CC1=O)C(C)C |
Synonymes : Thymoquinone|490-91-5|Thymoquinon|p-Cymene-2,5-dione|2-Isopropyl-5-methyl-1,4-benzoquinone|p-Mentha-3,6-diene-2,5-dione|2-Isopropyl-5-methylbenzoquinone|2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-|2-Isopropyl-5-methyl-p-benzoquinone|2-Isopropyl-5-methylbenzo-1,4-quinone|5-Isopropyl-2-methyl-1,4-benzoquinone|NSC 2228|2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione|2-Methyl-5-isopropyl-p-benzoquinone|2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione|CCRIS 7152|NSC-2228|EINECS 207-721-1|O60IE26NUF|BRN 1939047|AI3-17758|NSC2228|2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-|2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione|UNII-O60IE26NUF|2-Methyl-5-isopropyl-1,4-benzoquinone|2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione|CHEBI:113532|5-Isopropyl-2-methyl-p-benzoquinone|5-Isopropyl-2-methyl-2,5-Cyclohexadiene-1,4-dione|thymolquinone|Thymoil|4hco|MFCD00001602|p-Mentha-3,5-dione|Spectrum_001237|SpecPlus_000457|Thymoquinone, >=98%|Spectrum2_000700|Spectrum3_001345|Spectrum4_001895|Spectrum5_000550|BSPBio_003129|KBioGR_002455|KBioSS_001717|DivK1c_006553|SCHEMBL542535|THYMOQUINONE [WHO-DD]|SPBio_000859|CHEMBL1672002|DTXSID9060079|KBio1_001497|KBio2_001717|KBio2_004285|KBio2_006853|KBio3_002349|Thymoquinone, analytical standard|2-Methyl-5-iso-propylbenzoquinone|BDBM166686|BCP16946|HY-D0803|WLN: L6V DVJ B1 EY1&1|2,4-dione, 5-isopropyl-2-methyl-|CCG-40027|s4761|AKOS003368628|NCGC00178250-01|NCGC00178250-05|AS-11327|LS-56283|p-Mentha-3,6-diene-2,5-dione (8CI)|2-Isopropyl-5-methylbenzo-1,4-quinone #|2,4-dione, 2-methyl-5-(1-methylethyl)-|CS-0012226|FT-0612708|T0795|EN300-264364|T72517|A827656|SR-05000002192|Q7799650|SR-05000002192-2|W-202869|BRD-K97566842-001-03-5|Z1255372388|2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione (F8)|2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 9CI|ethyl 2-hydroxy-5-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate;Thymoquinon|73940-92-8 |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 1.990 |
| Log Po/w (XLOGP3) : 2.200 |
| Log Po/w (WLOGP) : 1.670 |
| Log Po/w (MLOGP) : 1.080 |
| Log Po/w (SILICOS-IT) : 2.310 |
| Consensus Log Po/w : 1.850 |

