CSIR CIMAP AROMA | Compound Details

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 (mg/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

About Table Headings

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	ATF3	Homo sapiens	benzyl benzoate results in increased expression of ATF3 mRNA	increases^expression	27965148
3	120-51-4	ATF3	Homo sapiens	benzyl benzoate results in increased expression of ATF3 mRNA	increases^expression	27965148
4	120-51-4	ATF3	Homo sapiens	benzyl benzoate results in increased expression of ATF3 mRNA	increases^expression	27965148
5	120-51-4	CXCL8	Homo sapiens	benzyl benzoate results in increased expression of CXCL8 mRNA	increases^expression	27965148
6	120-51-4	CXCL8	Homo sapiens	benzyl benzoate results in increased expression of CXCL8 mRNA	increases^expression	27965148
7	120-51-4	CXCL8	Homo sapiens	benzyl benzoate results in increased expression of CXCL8 mRNA	increases^expression	27965148
8	120-51-4	CXCL8	Homo sapiens	benzyl benzoate results in increased expression of CXCL8 mRNA	increases^expression	27965148
9	120-51-4	ESR1	Homo sapiens	benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein]	affects^binding\|decreases^reaction	19338011
10	120-51-4	ESR1	Homo sapiens	benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein]	affects^binding\|decreases^reaction	19338011
11	120-51-4	ESR1	Homo sapiens	benzyl benzoate inhibits the reaction [Estradiol binds to ESR1 protein]	affects^binding\|decreases^reaction	19338011
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	ESR2	Homo sapiens	benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein]	affects^binding\|decreases^reaction	19338011
15	120-51-4	ESR2	Homo sapiens	benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein]	affects^binding\|decreases^reaction	19338011
16	120-51-4	ESR2	Homo sapiens	benzyl benzoate inhibits the reaction [Estradiol binds to ESR2 protein]	affects^binding\|decreases^reaction	19338011
17	120-51-4	MAOA	Homo sapiens	benzyl benzoate results in decreased activity of MAOA protein	decreases^activity	27270453
18	120-51-4	MAOA	Homo sapiens	benzyl benzoate results in decreased activity of MAOA protein	decreases^activity	27270453
19	120-51-4	MAOA	Homo sapiens	benzyl benzoate results in decreased activity of MAOA protein	decreases^activity	27270453
20	120-51-4	MAOA	Homo sapiens	benzyl benzoate results in decreased activity of MAOA protein	decreases^activity	27270453
21	120-51-4	MAOB	Homo sapiens	benzyl benzoate results in decreased activity of MAOB protein	decreases^activity	27270453
22	120-51-4	MAOB	Homo sapiens	benzyl benzoate results in decreased activity of MAOB protein	decreases^activity	27270453
23	120-51-4	MAOB	Homo sapiens	benzyl benzoate results in decreased activity of MAOB 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	NEFH	Rattus norvegicus	benzyl benzoate affects the expression of NEFH mRNA	affects^expression	22954530
27	120-51-4	NEFH	Rattus norvegicus	benzyl benzoate affects the expression of NEFH mRNA	affects^expression	22954530
28	120-51-4	NEFH	Rattus norvegicus	benzyl benzoate affects the expression of NEFH mRNA	affects^expression	22954530
29	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
30	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
31	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
32	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
33	120-51-4	TFF1	Homo sapiens	benzyl benzoate results in increased expression of TFF1 mRNA	increases^expression	19338011
34	120-51-4	TFF1	Homo sapiens	benzyl benzoate results in increased expression of TFF1 mRNA	increases^expression	19338011
35	120-51-4	TFF1	Homo sapiens	benzyl benzoate results in increased expression of TFF1 mRNA	increases^expression	19338011
36	120-51-4	TFF1	Homo sapiens	benzyl benzoate results in increased expression of TFF1 mRNA	increases^expression	19338011