| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 16 | Yes |
Popular Name: Benzyl benzoate Benzyl benzoate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 120-51-4 , 2611-02-1 , [120-51-4]
120-51-4; Benylate (TN); Benzyl benzoate (JP16/USP); D01138
120-51-4; Benzyl benzoate; C12537
Benzoic Acid Phenylmethylester
benzoic acid, phenylmethyl ester
CPD-6443; benzoic acid benzyl ester; benzylbenzoate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.70 | 9.11 | -6.44 | 0 | 2 | 0 | 26 | 212.248 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.98e-02 g/l | DrugBank-approved |
| Mp [°C] | 18 - 20 | Acros Organics |
| Melting_Point | 18-20? | Alfa-Aesar |
| Melting_Point | 18-20° | Alfa-Aesar |
| BP [°C] | 323 | Acros Organics |
| Boiling_Point | 323-324? | Alfa-Aesar |
| Boiling_Point | 323-324° | Alfa-Aesar |
| UniProt Database Links | ACMAT_VITLA | ChEBI |
| Patent Database Links | EP1504744; EP1529536; EP1533365; EP1666021; EP1669073; EP1679065; EP1731142; EP1741425; EP1743646; EP1876188; EP1886668; EP1913936; EP1935424; EP1949890; EP1982712; US2005069568; US2006148842; US2006228387; US2007178159; US2007184084; US2007189977; US2007 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H411: Toxic to aquatic life with long lasting effects | Acros Organics |
| P phrase | P273: Avoid release to the environment | Acros Organics |
| P phrase | P273: Avoid release to the environment; P280: Wear protective gloves/protective clothing/eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| S phrase | S25: Avoid contact with eyes. | Acros Organics |
| Therapy | scabicide | SMDC Pharmakon |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CTRA-2-E | Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3 | 0.75 | Binding ≤ 10μM |
| LIPS-2-E | Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1100 | 0.52 | Binding ≤ 10μM |
| MDHC-2-E | Malate Dehydrogenase Cytoplasmic (cluster #2 Of 2), Eukaryotic | Eukaryotes | 24 | 0.67 | Binding ≤ 10μM |
| MDHM-2-E | Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic | Eukaryotes | 7 | 0.71 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CTRA_BOVIN | P00766 | Alpha-chymotrypsin, Bovin | 19 | 0.68 | Binding ≤ 1μM |
| MDHC_HUMAN | P40925 | Malate Dehydrogenase Cytoplasmic, Human | 24 | 0.67 | Binding ≤ 1μM |
| MDHM_PIG | P00346 | Malate Dehydrogenase Mitochondrial, Pig | 7 | 0.71 | Binding ≤ 1μM |
| CTRA_BOVIN | P00766 | Alpha-chymotrypsin, Bovin | 19 | 0.68 | Binding ≤ 10μM |
| LIPS_RAT | P15304 | Hormone-sensitive Lipase, Rat | 1100 | 0.52 | Binding ≤ 10μM |
| MDHC_HUMAN | P40925 | Malate Dehydrogenase Cytoplasmic, Human | 24 | 0.67 | Binding ≤ 10μM |
| MDHM_PIG | P00346 | Malate Dehydrogenase Mitochondrial, Pig | 7 | 0.71 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Gluconeogenesis |
No pre-computed analogs available. Try a structural similarity search.