AromaDb: A Database of Plant's Aroma Molecules

Benzaldehyde Details

: IUPAC Name
benzaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
100-52-7
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID240
Molecular Weight (mg/mol)106.122
Molecular FormulaC7H6O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Namebenzaldehyde
Canonical SMILESO=Cc1ccccc1
PUBCHEM IUPAC INCHIKEYHUMNYLRZRPPJDN-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.589
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.3339 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesAOX1, ALDH8A1, ALDH1A2, ALDH7A1, ALDH3A1, ALDH3B1, ALDH1A1, ALDH9A1, AOC3, TYR, ADH4, KYNU, AKR1A1, ALDH2, INTS2, CASP3, CSN1S1

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed 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 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the reduction of benzaldehyde affects^cotreatment|affects^reduction 18845131
3 100-52-7 ALDH2 Homo sapiens benzaldehyde inhibits the reaction [4-dimethylaminocinnamaldehyde binds to ALDH2 protein] affects^binding|decreases^reaction 10609638
4 100-52-7 ALDH2 Homo sapiens benzaldehyde inhibits the reaction [4-dimethylaminocinnamaldehyde binds to ALDH2 protein] affects^binding|decreases^reaction 10609638
5 100-52-7 ALDH3A1 Homo sapiens [ALDH3A1 protein co-treated with NADP] results in increased oxidation of benzaldehyde affects^cotreatment|increases^oxidation 10856427
6 100-52-7 ALDH3A1 Homo sapiens [ALDH3A1 protein co-treated with NADP] results in increased oxidation of benzaldehyde affects^cotreatment|increases^oxidation 10856427
7 100-52-7 ALDH3A1 Homo sapiens [ALDH3A1 protein co-treated with NAD] results in increased oxidation of benzaldehyde affects^cotreatment|increases^oxidation 10856427
8 100-52-7 ALDH3A1 Homo sapiens [ALDH3A1 protein co-treated with NAD] results in increased oxidation of benzaldehyde affects^cotreatment|increases^oxidation 10856427
9 100-52-7 ALDH3B1 Homo sapiens benzaldehyde binds to ALDH3B1 protein affects^binding 20699116
10 100-52-7 ALDH3B1 Homo sapiens benzaldehyde binds to ALDH3B1 protein affects^binding 20699116
11 100-52-7 AR Rattus norvegicus benzaldehyde inhibits the reaction [Metribolone binds to AR protein] affects^binding|decreases^reaction 3695475
12 100-52-7 AR Rattus norvegicus benzaldehyde inhibits the reaction [Metribolone binds to AR protein] affects^binding|decreases^reaction 3695475
13 100-52-7 MT2 Oryctolagus cuniculus benzaldehyde inhibits the reaction [Zinc binds to MT2 protein] affects^binding|decreases^reaction 16930132
14 100-52-7 MT2 Oryctolagus cuniculus benzaldehyde inhibits the reaction [Zinc binds to MT2 protein] affects^binding|decreases^reaction 16930132
15 100-52-7 MYS Drosophila melanogaster MYS results in increased susceptibility to benzaldehyde increases^response to substance 16763085
16 100-52-7 MYS Drosophila melanogaster MYS results in increased susceptibility to benzaldehyde increases^response to substance 16763085
17 100-52-7 OBP2 Chilo suppressalis benzaldehyde binds to OBP2 protein affects^binding 19523072
18 100-52-7 OBP2 Chilo suppressalis benzaldehyde binds to OBP2 protein affects^binding 19523072
19 100-52-7 OLFR151 Mus musculus benzaldehyde binds to and results in increased activity of OLFR151 protein affects^binding|increases^activity 11943806
20 100-52-7 OLFR151 Mus musculus benzaldehyde binds to and results in increased activity of OLFR151 protein affects^binding|increases^activity 11943806
21 100-52-7 OR43A Drosophila melanogaster benzaldehyde binds to OR43A protein affects^binding 11481495
22 100-52-7 OR43A Drosophila melanogaster benzaldehyde binds to OR43A protein affects^binding 11481495
23 100-52-7 SLC2A1 Mus musculus [benzaldehyde co-treated with Glucose deficiency] results in decreased activity of SLC2A1 protein affects^cotreatment|decreases^activity 20955755
24 100-52-7 SLC2A1 Mus musculus [benzaldehyde co-treated with Glucose deficiency] results in decreased activity of SLC2A1 protein affects^cotreatment|decreases^activity 20955755
25 100-52-7 SLC2A1 Mus musculus benzaldehyde results in increased activity of SLC2A1 protein increases^activity 20955755
26 100-52-7 SLC2A1 Mus musculus benzaldehyde results in increased activity of SLC2A1 protein increases^activity 20955755
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 100-52-7 Benzaldehyde

Compound Image


2D Structure

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