Basic Information
| Drug ID | DDPD00115 |
|
| Drug Name | Cyanocobalamin | |
| Molecular Weight | 1355.3652 | |
| Molecular Formula | C63H88CoN14O14P | |
| CAS Number | 68-19-9 | |
| SMILES | C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2 | |
| External Links | ||
| DRUGBANK | DB00115 | |
| T3DB | T3D0673 | |
| ATSDR | ATSDR Page | |
| PubChem Compound | 70678590 | |
| Drugs.com | Drugs.com Drug Page | |
Experimental Physicochemical Property
| Property Name | Property Value | Unit | Raw Value | Raw Unit | Reference |
|---|---|---|---|---|---|
| Log P | 1.897 | - | 1.897 | - | http://www.hmdb.ca/metabolites/HMDB00607 |
| Boiling Point | 300.0 | ℃ | >300 | ℃ | http://dept.harpercollege.edu/chemistry/msds/Cyanocobalamin%20Vit%20B12.pdf |
| Melting Point | 300.0 | ℃ | >300 | ℃ | https://www.lookchem.com/Cyanocobalamin/ |
| Water Solubility | 12500.0 | mg/L | 12.5 | mg/ml | http://www.hmdb.ca/metabolites/HMDB00607 |
| pKa | 1.84 | - | 1.84,8.77 | - | http://foodb.ca/compounds/FDB013264 | pKa | 8.77 | - | 1.84,8.77 | - | http://foodb.ca/compounds/FDB013264 |
| Log S | -4.5 | - | -4.5 | - | http://www.hmdb.ca/metabolites/HMDB00607 |
Pharmacokinetic/ Toxicokinetic Property
| Property Name | Property Value | Unit | Raw Value | Raw Unit | Annotation | Reference |
|---|---|---|---|---|---|---|
| T Max | 1.0 | h | 1 | h | IM,intramuscular injection; | DRUGBANK |
| Half-life | 144.0 | h | ~6 | day | DRUGBANK | |
| Toxicity LD50 | 5000.0 | mg/kg | 5000.0 | mg/kg | PO, oral; mouse; | DRUGBANK | Toxicity LD50 | 8000.0 | mg/kg | >8000 | mg/kg | PO, oral; mouse; | T3DB |
| Toxicity MRLs | 0.000000 | mg/L | 0.0001 | mg/m3 | inhalation, IH; Oral multiple dose; | T3DB | Toxicity MRLs | 0.0100 | mg/kg/day | 0.01 | mg/kg/day | PO, oral; | T3DB |
Maximum Dosage
Not Available
Drug Property Radar Chart
Note: Center: Q1-1.5*IQR, Edge: Q3+1.5*IQR; Q1: Quantile 1, Q3: Quantile 3, IQR: Q3-Q1