| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 9th, 2004 | 8 | No |
Popular Name: Diethylammonium diethyldithiocarbamate Diethylammonium diethyldithiocar…
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CAS Numbers: 13681-87-3 , 14267-17-5 , 14324-55-1 , 1470-61-7 , 148-18-5 , 1518-58-7 , 20624-25-3 , 21124-33-4 , [13963-59-2] , [14324-55-1] , [1518-58-7] , [20624-25-3]
148-18-5; C19599; Ditiocarb sodium; Sodium diethyldithiocarbamate
Ammonium diethyldithiocarbamate
Diethyl dithio carbamic acid silver salt
Diethylammonium diethylcarbamodithioate
Diethylammonium diethyldithiocarbamate, 98%
Diethyldithiocarbamic acid ferric salt
Diethyldithiocarbamic acid sodium salt trihydrate
Diethyldithiocarbamic acid zinc salt
Diethyldithiocarbamic acid, silver salt, 99%, for analysis
Diethyldithiocarbamic acid, silver salt, ACS reagent
Silver diethyldithiocarbamate, ACS
Sodium diethyldithiocarbamate trihydrate
Sodium diethyldithiocarbamate trihydrate [ACS reagent]
Sodium diethyldithiocarbamate trihydrate, 98%
Sodium N,N-Diethyldithiocarbamate
Sodium N,N-Diethyldithiocarbamate (25% solution in water)
Sodium N,N-diethyldithiocarbamate trihydrate
| 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) | 1.82 | 5.22 | -40.58 | 0 | 1 | -1 | 3 | 148.276 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.86e-01 g/l | DrugBank-experimental |
| Mp [°C] | 172 - 175 | Acros Organics |
| Melting_Point | 172-175? | Alfa-Aesar |
| Melting_Point | 172-175° | Alfa-Aesar |
| Melting_Point | 178-183? | Alfa-Aesar |
| Melting_Point | 178-183° | Alfa-Aesar |
| MP | 197 | TCI |
| Melting_Point | 81-84? | Alfa-Aesar |
| Melting_Point | 81-84° | Alfa-Aesar |
| Melting_Point | 94-102? | Alfa-Aesar |
| Melting_Point | 94-102° | Alfa-Aesar |
| Purity | 97% | Fluorochem |
| Indications | antioxidant, anticancer | KeyOrganics Bioactives |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-2-E | Carbonic Anhydrase I (cluster #2 Of 12), Eukaryotic | Eukaryotes | 790 | 1.07 | Binding ≤ 10μM |
| CAH2-2-E | Carbonic Anhydrase II (cluster #2 Of 15), Eukaryotic | Eukaryotes | 3100 | 0.96 | Binding ≤ 10μM |
| CAH4-2-E | Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic | Eukaryotes | 6500 | 0.91 | Binding ≤ 10μM |
| Z80076-2-O | CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other | Other | 2 | 1.52 | Functional ≤ 10μM |
| Z80295-3-O | MT4 (Lymphocytes) (cluster #3 Of 8), Other | Other | 137 | 1.20 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 790 | 1.07 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 790 | 1.07 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3100 | 0.96 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 6500 | 0.91 | Binding ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 1.5 | 1.54 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 137 | 1.20 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.