| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 16 | No |
Popular Name: Disulfiram Disulfiram
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 29943-42-8 , 97-77-8 , [29943-42-8] , [97-77-8]
1,1',1'',1'''-{Disulfanediylbis[(thioxomethylene)-nitrilo]}tetraethane
1,1',1'',1'''-{disulfanediylbis[(thioxomethylene)nitrilo]}tetraethane
97-77-8; Antabuse (TN); D00131; Disulfiram (JP16/USP/INN)
97-77-8; C01692; Disulfiram; Tetraethylthiuram disulfide
97-77-8; Disulfiram; Prestwick_182
Bis(diethylthiocarbamoyl) disulfide; CPD000059171; SAM001247028; TETRAETHYLTHIURAM DISULFIDE
CPD000059171; SAM001247028; TETRAETHYLTHIURAM DISULFIDE
CPD000059171; TETRAETHYLTHIURAM DISULFIDE; 97-77-8
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
DISULFANEDIYLBISTHIOXOMETHYLENENITRILOTETRAETHAN
ethane, 1,1',1'',1'''-[dithiobis[(thioxomethylene)nitrilo]]tetrakis-
N,N-diethyl(diethylcarbamothioyl)disulfanylcarbothioamide
N,N-diethylcarbamodithioic acid [[diethylamino(sulfanylidene)methyl]thio] ester
Tetraethylthioperoxydicarbonic Diamide
Tetraethylthiuram disulfide, 97%
Tetrahydro-4h-pyran-4-one, 98%+
[(diethylcarbamothioyl)disulfanyl]-N,N-diethylcarbothioamide
| 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) | 3.71 | 10.59 | -14.87 | 0 | 2 | 0 | 6 | 296.552 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.26e-02 g/l | DrugBank-approved |
| Boiling_Point | 117?/17mm | Alfa-Aesar |
| Boiling_Point | 117°/17mm | Alfa-Aesar |
| Melting_Point | 69-72? | Alfa-Aesar |
| Melting_Point | 69-72° | Alfa-Aesar |
| MP | 70 | TCI |
| Mp [°C] | 70 - 74 | Acros Organics |
| MP | 71 - 72 | Enamine Building Blocks |
| MP | 71...72 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Therapy | alcohol antagonist | SMDC Iconix |
| Indications | antidependency | KeyOrganics Bioactives |
| Indications | antidependency, fungicide | KeyOrganics Bioactives |
| Target | Dehydrogenase | Selleck Chemicals |
| Patent Database Links | EP0976706; EP1238988; EP1649857; EP1749525; US2005020585; US2005026963; US2005065340; US2005085514; US2005124675; US2005153986; US2005240021; US2006122219; US2006154929; US2006173064; US2006193926; US2006194807; US2007203073; US2007208134; US2007213338; U | ChEBI |
| H phrase | H317: May cause an allergic skin reaction | Acros Organics |
| H phrase | H317: May cause an allergic skin reaction; H410: Very toxic to aquatic life with long lasting effects; H302: Harmful if swallowed; H373: May cause damage to organs through prolonged or repeated exposure | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100320 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; 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.; R43: May cause sensitisation by skin contact.; R48/22: Harmful : danger of serious damage to health by prolonged exposure if swallowed.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquati | Acros Organics |
| S phrase | S24: Avoid contact with skin. | Acros Organics |
| S phrase | S24: Avoid contact with skin.; S37: Wear suitable gloves.; S60: This material and its container must be disposed of as hazardous waste.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100320 | NIH Clinical Collection via PubChem |
| 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 |
|---|---|---|---|---|---|
| MGLL-6-E | Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 1259 | 0.52 | Binding ≤ 10μM |
| TRPA1-6-E | Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #6 Of 6), Eukaryotic | Eukaryotes | 3000 | 0.48 | Functional ≤ 10μM |
| Z50425-13-O | Plasmodium Falciparum (cluster #13 Of 22), Other | Other | 3981 | 0.47 | Functional ≤ 10μM |
| Z50607-5-O | Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other | Other | 3 | 0.75 | Functional ≤ 10μM |
| Z80076-2-O | CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other | Other | 3900 | 0.47 | Functional ≤ 10μM |
| Z80224-3-O | MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other | Other | 100 | 0.61 | Functional ≤ 10μM |
| Z80712-3-O | T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other | Other | 170 | 0.59 | Functional ≤ 10μM |
| Z81252-5-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other | Other | 320 | 0.57 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MGLL_HUMAN | Q99685 | Monoglyceride Lipase, Human | 1258.92541 | 0.52 | Binding ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 3900 | 0.47 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 3.2 | 0.74 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 100 | 0.61 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 320 | 0.57 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.44 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 170 | 0.59 | Functional ≤ 10μM |
| TRPA1_HUMAN | O75762 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Human | 3000 | 0.48 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acyl chain remodeling of DAG and TAG | |
| Arachidonate production from DAG | |
| Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis | |
| TRP channels |
No pre-computed analogs available. Try a structural similarity search.