Benzaldehyde Details
:
IUPAC Name
benzaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
100-52-7
:Description
:Fragrance Type
almond
Physical and Chemical properties
| PUBCHEM ID | 240 |
| Molecular Weight (g/mol) | 106.122 |
| Molecular Formula | C7H6O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | benzaldehyde |
| Canonical SMILES | O=Cc1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | HUMNYLRZRPPJDN-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.589 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 1.3339 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | AOX1, ALDH8A1, ALDH1A2, ALDH7A1, ALDH3A1, ALDH3B1, ALDH1A1, ALDH9A1, AOC3, TYR, ADH4, KYNU, AKR1A1, ALDH2, INTS2, CASP3, CSN1S1 |
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 | 100-52-7 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the reduction of benzaldehyde | affects^cotreatment|affects^reduction | 18845131 |
| 2 | 100-52-7 | ALDH2 | Homo sapiens | benzaldehyde inhibits the reaction [4-dimethylaminocinnamaldehyde binds to ALDH2 protein] | affects^binding|decreases^reaction | 10609638 |
| 3 | 100-52-7 | ALDH3A1 | Homo sapiens | [ALDH3A1 protein co-treated with NADP] results in increased oxidation of benzaldehyde | affects^cotreatment|increases^oxidation | 10856427 |
| 4 | 100-52-7 | ALDH3A1 | Homo sapiens | [ALDH3A1 protein co-treated with NAD] results in increased oxidation of benzaldehyde | affects^cotreatment|increases^oxidation | 10856427 |
| 5 | 100-52-7 | ALDH3B1 | Homo sapiens | benzaldehyde binds to ALDH3B1 protein | affects^binding | 20699116 |
| 6 | 100-52-7 | AR | Rattus norvegicus | benzaldehyde inhibits the reaction [Metribolone binds to AR protein] | affects^binding|decreases^reaction | 3695475 |
| 7 | 100-52-7 | MT2 | Oryctolagus cuniculus | benzaldehyde inhibits the reaction [Zinc binds to MT2 protein] | affects^binding|decreases^reaction | 16930132 |
| 8 | 100-52-7 | MYS | Drosophila melanogaster | MYS results in increased susceptibility to benzaldehyde | increases^response to substance | 16763085 |
| 9 | 100-52-7 | OBP2 | Chilo suppressalis | benzaldehyde binds to OBP2 protein | affects^binding | 19523072 |
| 10 | 100-52-7 | OLFR151 | Mus musculus | benzaldehyde binds to and results in increased activity of OLFR151 protein | affects^binding|increases^activity | 11943806 |
| 11 | 100-52-7 | OR43A | Drosophila melanogaster | benzaldehyde binds to OR43A protein | affects^binding | 11481495 |
| 12 | 100-52-7 | SLC2A1 | Mus musculus | [benzaldehyde co-treated with Glucose deficiency] results in decreased activity of SLC2A1 protein | affects^cotreatment|decreases^activity | 20955755 |
| 13 | 100-52-7 | SLC2A1 | Mus musculus | benzaldehyde results in increased activity of SLC2A1 protein | increases^activity | 20955755 |
| 14 | 100-52-7 | AKR1B8 | Rattus norvegicus | [AKR1B8 protein co-treated with NADP] affects the reduction of benzaldehyde | affects^cotreatment|affects^reduction | 18845131 |
| 15 | 100-52-7 | ALDH2 | Homo sapiens | benzaldehyde inhibits the reaction [4-dimethylaminocinnamaldehyde binds to ALDH2 protein] | affects^binding|decreases^reaction | 10609638 |
| 16 | 100-52-7 | ALDH3A1 | Homo sapiens | [ALDH3A1 protein co-treated with NADP] results in increased oxidation of benzaldehyde | affects^cotreatment|increases^oxidation | 10856427 |
| 17 | 100-52-7 | ALDH3A1 | Homo sapiens | [ALDH3A1 protein co-treated with NAD] results in increased oxidation of benzaldehyde | affects^cotreatment|increases^oxidation | 10856427 |
| 18 | 100-52-7 | ALDH3B1 | Homo sapiens | benzaldehyde binds to ALDH3B1 protein | affects^binding | 20699116 |
| 19 | 100-52-7 | AR | Rattus norvegicus | benzaldehyde inhibits the reaction [Metribolone binds to AR protein] | affects^binding|decreases^reaction | 3695475 |
| 20 | 100-52-7 | MT2 | Oryctolagus cuniculus | benzaldehyde inhibits the reaction [Zinc binds to MT2 protein] | affects^binding|decreases^reaction | 16930132 |
| 21 | 100-52-7 | MYS | Drosophila melanogaster | MYS results in increased susceptibility to benzaldehyde | increases^response to substance | 16763085 |
| 22 | 100-52-7 | OBP2 | Chilo suppressalis | benzaldehyde binds to OBP2 protein | affects^binding | 19523072 |
| 23 | 100-52-7 | OLFR151 | Mus musculus | benzaldehyde binds to and results in increased activity of OLFR151 protein | affects^binding|increases^activity | 11943806 |
| 24 | 100-52-7 | OR43A | Drosophila melanogaster | benzaldehyde binds to OR43A protein | affects^binding | 11481495 |
| 25 | 100-52-7 | SLC2A1 | Mus musculus | [benzaldehyde co-treated with Glucose deficiency] results in decreased activity of SLC2A1 protein | affects^cotreatment|decreases^activity | 20955755 |
| 26 | 100-52-7 | SLC2A1 | Mus musculus | benzaldehyde results in increased activity of SLC2A1 protein | increases^activity | 20955755 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 100-52-7 | Benzaldehyde |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Starflower | Borago officinalis essential oil | ||
| 2 | Feverfew | Tanacetum parthenium essential oil | ||
| 3 | Common yarrow | Achillea millefolium essential oil | ||
| 4 | Henna | Lawsonia inermis essential oil | ||
| 5 | Garden heliotrope | Heliotropium floridum essential oil | ||
| 6 | Star Thistle Honey | Centaurea calcitrapa essential oil | ||
| 7 | Star Thistle Honey | Centaurea calcitrapa essential oil | ||
| 8 | Fireweed | Crinum latifolium essential oil |
Compound Image
2D Structure
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