Dehydro-beta-cyclocitral Details
: IUPAC Name
2,6,6-Trimethylcyclohexa-1,3-dienylmethanal
:Chemical Class
:CAS Registry Number
116-26-7
:Description
:Fragrance Type
tobacco-herbaceous
Physical and Chemical properties
| PUBCHEM ID | 61041 |
| Molecular Weight (mg/mol) | 150.222 |
| Molecular Formula | C10H14O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| IUPAC Name | 2,6,6-Trimethylcyclohexa-1,3-dienylmethanal |
| Canonical SMILES | C/C1=C(C=O)/C(C)(C)C/C=C1 |
| PUBCHEM IUPAC INCHIKEY | SGAWOGXMMPSZPB-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.817 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.364 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.84727 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 116-26-7 | GCLC | [safranal co-treated with Rotenone] affects the expression of GCLC | affects^cotreatment|affects^expression | 28145852 | |
| 2 | 116-26-7 | HMOX1 | [safranal co-treated with Rotenone] affects the expression of HMOX1 | affects^cotreatment|affects^expression | 28145852 | |
| 3 | 116-26-7 | KEAP1 | [safranal co-treated with Rotenone] affects the expression of KEAP1 | affects^cotreatment|affects^expression | 28145852 | |
| 4 | 116-26-7 | NFE2L2 | [safranal co-treated with Rotenone] affects the localization of NFE2L2 protein | affects^cotreatment|affects^localization | 28145852 | |
| 5 | 116-26-7 | NQO1 | [safranal co-treated with Rotenone] affects the expression of NQO1 | affects^cotreatment|affects^expression | 28145852 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 116-26-7 | Dehydro-beta-cyclocitral |
Compound Image
2D Structure
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