| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 19 | Yes |
Popular Name: Dimenhydrinate Dimenhydrinate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 147-24-0 , 184163-39-1 , 523-87-5 , 58-73-1 , 7491-10-3 , 88637-37-0 , [523-87-5] , [58-73-1] , [88637-37-0]
"Diphenhydramine hydrochloride, 99%"
147-24-0; C07784; Diphenhydramine hydrochloride
2-(Benzhydryloxy)-N,N-dimethylethanamine
2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate
2-(Benzhydryloxy)-N,N-dimethylethanamine2-hydroxypropane-1,2,3-tricarboxylate
2-(Benzhydryloxy)-N,N-dimethylethylamine
2-(Benzhydryloxy)-N,N-dimethylethylamine, hydrochloride
2-(Diphenylmethoxy)-N,N-dimethylethanamine
2-(Diphenylmethoxy)-N,N-dimethylethylamine
2-benzhydryloxy-N,N-dimethylethanamine
2-benzhydryloxyethyl-N,N-dimethylammonium
2-chloro-4-hydrazinylbenzonitrile hydrochloride
2-diphenylmethoxy-N,N-demthylethanamine
2-Diphenylmethoxy-N,N-dimethylethylamine
2-Diphenylmethoxy-N,N-Dimethylethylamine Hydrochloride
2-[(diphenylmethyl)oxy]-N,N-dimethylethanamine
523-87-5; Dimenhydrinate; Prestwick_892
7491-10-3; D02419; Diphenhydramine salicylate (JAN)
88637-37-0; D03854; Diphenhydramine citrate (USP)
alpha-(2-Dimethylaminoethoxy)diphenylmethane
beta-Dimethylamino-aethyl-benzhydryl-aether
beta-Dimethylamino-aethyl-benzhydryl-aether [German]
beta-Dimethylaminoethanol diphenylmethyl ether
beta-dimethylaminoethyl benzhydryl ether
beta-Dimethylaminoethylbenzhydrylether
CPD000058353; Diphenhydramine hydrochloride; 147-24-0
CPD000058353; DIPHENHYDRAMINE HYDROCHLORIDE; SAM001247024
dimenhidrinato; dimenhydrinate; dimenhydrinatum
Diphenhydramine (hydrochloride)
Diphenhydramine HCl (Benadryl)
Diphenhydramine Hydrochloride (FDA
Diphenhydramine hydrochloride, 99%
DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-
ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride
Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-
Ethylamine, N,N-dimethyl-2-(diphenylmethoxy)-
FDA); Diphenhydramine Citrate (FDA
INN); Diphenhydramine HCl (BAN
JAN); Diphenhydramine Citrate (FDA
JAN); Diphenhydramine HCl (BAN
N,N-Dimethyl-2-(diphenylmethoxy)-ethylamine hydrochloride
N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine
N-(2-Diphenylmethoxyethyl)-N,N-dimethylammonium 8-chlorotheophyllinate
N-(Benzhydryloksy-etylo)dwumetyloamina
N-(Benzhydryloksy-etylo)dwumetyloamina [Polish]
N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
O-Benzhydryldimethylaminoethanol
Unisom Sleepgels Maximum Strength
USP); Diphenhydramine Citrate (FDA
USP); Diphenhydramine Laurylsulfate (JAN); Diphenhydramine Tannate (JAN)
| 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) | 3.50 | 10.54 | -34.23 | 1 | 2 | 1 | 14 | 256.369 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.244 | Bitter DB |
| ALOGPS_SOLUBILITY | 1.25e-03 g/l | DrugBank-approved |
| Mp [°C] | 168 - 172 | Acros Organics |
| Melting_Point | 168-169? | Alfa-Aesar |
| Melting_Point | 168-169° | Alfa-Aesar |
| MP | 170 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Therapy | antiemetic | SMDC Pharmakon |
| therap | antihistaminic | MicroSource Pharmakon |
| Therapy | H1 Histamine receptor antagonist | SMDC Iconix |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| Target | Histamine Receptor | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100917; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | 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 |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100917; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 4570 | 0.39 | Binding ≤ 10μM |
| SCN1A-2-E | Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6000 | 0.38 | Binding ≤ 10μM |
| SCN2A-1-E | Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6000 | 0.38 | Binding ≤ 10μM |
| SCN3A-2-E | Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6000 | 0.38 | Binding ≤ 10μM |
| SCN8A-2-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6000 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 2570.39578 | 0.41 | Binding ≤ 10μM |
| SCN1A_HUMAN | P35498 | Sodium Channel Protein Type I Alpha Subunit, Human | 6000 | 0.38 | Binding ≤ 10μM |
| SCN2A_HUMAN | Q99250 | Sodium Channel Protein Type II Alpha Subunit, Human | 6000 | 0.38 | Binding ≤ 10μM |
| SCN3A_HUMAN | Q9NY46 | Sodium Channel Protein Type III Alpha Subunit, Human | 6000 | 0.38 | Binding ≤ 10μM |
| SCN8A_HUMAN | Q9UQD0 | Sodium Channel Protein Type VIII Alpha Subunit, Human | 6000 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Interaction between L1 and Ankyrins | |
| Voltage gated Potassium channels |
