Benzyl benzenecarboxylate Details
:
IUPAC Name
Benzylbenzoate
:Chemical Class
:CAS Registry Number
120-51-4
:Description
:Fragrance Type
balsamic
Physical and Chemical properties
| PUBCHEM ID | 2345 |
| Molecular Weight (g/mol) | 212.25 |
| Molecular Formula | C14H12O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| IUPAC Name | Benzylbenzoate |
| Canonical SMILES | O=C(OCc1ccccc1)c2ccccc2 |
| PUBCHEM IUPAC INCHIKEY | SESFRYSPDFLNCH-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.268 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 3.29264 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 120-51-4 | ATF3 | Homo sapiens | benzyl benzoate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 2 | 120-51-4 | CXCL8 | Homo sapiens | benzyl benzoate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 3 | 120-51-4 | ESR1 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 4 | 120-51-4 | ESR2 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 5 | 120-51-4 | MAOA | Homo sapiens | benzyl benzoate results in decreased activity of MAOA protein | decreases^activity | 27270453 |
| 6 | 120-51-4 | MAOB | Homo sapiens | benzyl benzoate results in decreased activity of MAOB protein | decreases^activity | 27270453 |
| 7 | 120-51-4 | NEFH | Rattus norvegicus | benzyl benzoate affects the expression of NEFH mRNA | affects^expression | 22954530 |
| 8 | 120-51-4 | NR1I2.L | Xenopus laevis | benzyl benzoate analog binds to and results in increased activity of NR1I2.L protein | affects^binding|increases^activity | 12198127 |
| 9 | 120-51-4 | TFF1 | Homo sapiens | benzyl benzoate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| 10 | 120-51-4 | ATF3 | Homo sapiens | benzyl benzoate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 11 | 120-51-4 | CXCL8 | Homo sapiens | benzyl benzoate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 12 | 120-51-4 | ESR1 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 13 | 120-51-4 | ESR2 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 14 | 120-51-4 | MAOA | Homo sapiens | benzyl benzoate results in decreased activity of MAOA protein | decreases^activity | 27270453 |
| 15 | 120-51-4 | MAOB | Homo sapiens | benzyl benzoate results in decreased activity of MAOB protein | decreases^activity | 27270453 |
| 16 | 120-51-4 | NEFH | Rattus norvegicus | benzyl benzoate affects the expression of NEFH mRNA | affects^expression | 22954530 |
| 17 | 120-51-4 | NR1I2.L | Xenopus laevis | benzyl benzoate analog binds to and results in increased activity of NR1I2.L protein | affects^binding|increases^activity | 12198127 |
| 18 | 120-51-4 | TFF1 | Homo sapiens | benzyl benzoate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| 19 | 120-51-4 | ATF3 | Homo sapiens | benzyl benzoate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 20 | 120-51-4 | CXCL8 | Homo sapiens | benzyl benzoate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 21 | 120-51-4 | ESR1 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 22 | 120-51-4 | ESR2 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 23 | 120-51-4 | MAOA | Homo sapiens | benzyl benzoate results in decreased activity of MAOA protein | decreases^activity | 27270453 |
| 24 | 120-51-4 | MAOB | Homo sapiens | benzyl benzoate results in decreased activity of MAOB protein | decreases^activity | 27270453 |
| 25 | 120-51-4 | NEFH | Rattus norvegicus | benzyl benzoate affects the expression of NEFH mRNA | affects^expression | 22954530 |
| 26 | 120-51-4 | NR1I2.L | Xenopus laevis | benzyl benzoate analog binds to and results in increased activity of NR1I2.L protein | affects^binding|increases^activity | 12198127 |
| 27 | 120-51-4 | TFF1 | Homo sapiens | benzyl benzoate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| 28 | 120-51-4 | ATF3 | Homo sapiens | benzyl benzoate results in increased expression of ATF3 mRNA | increases^expression | 27965148 |
| 29 | 120-51-4 | CXCL8 | Homo sapiens | benzyl benzoate results in increased expression of CXCL8 mRNA | increases^expression | 27965148 |
| 30 | 120-51-4 | ESR1 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein] | affects^binding|decreases^reaction | 19338011 |
| 31 | 120-51-4 | ESR2 | Homo sapiens | benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein] | affects^binding|decreases^reaction | 19338011 |
| 32 | 120-51-4 | MAOA | Homo sapiens | benzyl benzoate results in decreased activity of MAOA protein | decreases^activity | 27270453 |
| 33 | 120-51-4 | MAOB | Homo sapiens | benzyl benzoate results in decreased activity of MAOB protein | decreases^activity | 27270453 |
| 34 | 120-51-4 | NEFH | Rattus norvegicus | benzyl benzoate affects the expression of NEFH mRNA | affects^expression | 22954530 |
| 35 | 120-51-4 | NR1I2.L | Xenopus laevis | benzyl benzoate analog binds to and results in increased activity of NR1I2.L protein | affects^binding|increases^activity | 12198127 |
| 36 | 120-51-4 | TFF1 | Homo sapiens | benzyl benzoate results in increased expression of TFF1 mRNA | increases^expression | 19338011 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 120-51-4 | Benzyl benzenecarboxylate |
Compound Image
2D Structure
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