RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0043009 | |
|---|---|---|
| RefMet name | Diphenhydramine | |
| Systematic name | [2-(diphenylmethoxy)ethyl]dimethylamine | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 255.162314 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C17H21NO | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 37934 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 | |
| InChIKey | ZZVUWRFHKOJYTH-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CN(C)CCOC(c1ccccc1)c1ccccc1
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Benzenoids | |
| Main Class | Benzenes | |
| Sub Class | Diphenylmethanes | |
| Distribution of Diphenhydramine in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Diphenhydramine | |
| External Links | ||
| Pubchem CID | 3100 | |
| ChEBI ID | 4636 | |
| KEGG ID | C06960 | |
| HMDB ID | HMDB0001927 | |
| Chemspider ID | 2989 | |
| MetaCyc ID | CPD-10890 | |
| EPA CompTox | DTXCID802949 | |
| Spectral data for Diphenhydramine standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
