Thiuram mix
PubChem CID: 101405
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| Compound Synonyms | 2,5-Dimethoxy-1,4-benzoquinone, 3117-03-1, 2,5-dimethoxybenzo-1,4-quinone, 2,5-Dimethoxybenzoquinone, 2,5-dimethoxycyclohexa-2,5-diene-1,4-dione, 2,5-Dimethoxy-4-benzoquinone, Thermophillin, 2,5-Dimethoxy-p-benzoquinone, Abstenisil, Antiethanol, XJL7OE03FS, Robac TET, p-Benzoquinone, 2,5-dimethoxy-, 2,5-Dimethoxy-p-quinone, NSC-509720, 2,5-DMBQ, DTXSID30185096, QUINONE, 2,5-DIMETHOXY-, 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethoxy-, NSC 509720, AI3-31839, 2,5-dimethoxy-[1,4]benzoquinone, 2,5-DIMETHOXY-(1,4)BENZOQUINONE, Tetraethyl-Thioperoxydicarbonic diamide (((H2N)C(S))2S2), Tetraethyl-Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), Thermophyllin, Disulfirm, Pomarsal, Thiuram mix, Antab use, Eta bus, tet raethylthiuram, Robac PTD, MFCD00189386, Artu Brand of Disulfiram, Bohm Brand of Disulfiram, UNII-XJL7OE03FS, Dumex Brand of Disulfiram, Orphan Brand of Disulfiram, tetraethyl-thiuram disulfide, Allphar Brand of Disulfiram, Odyssey Brand of Disulfiram, p-Benzoquinone,5-dimethoxy-, SCHEMBL49737, Disulfiram [INN:BAN:JAN], CHEMBL465063, Disulfiram (JP15/USP/INN), 2,4-dione, 2,5-dimethoxy-, DTXCID40107587, Altana Pharma Brand of Disulfiram, CHEBI:173763, NSC509720, Sanofi Synthelabo Brand of Disulfiram, AKOS006230590, Tetraethyl-Thioperoxydicarbonic diamide, FD61915, HY-W112021, p-Benzoquinone, 2,5-dimethoxy-(8CI), 2,5-Dimethoxy-1,4-benzoquinone, 98%, bis((diethylamino)thioxomethyl)disulfide, AS-10334, Tetraethylthioperoxydicarbonothioic Diamide, 1,1'-Dithiobis(N,N-diethylthio-Formamide, 1,1'-Dithiobis(N,N-diethylthio)-Formamide, DB-346507, CS-0182620, D2250, D90021, DISULFIRAM (TETRAETHYLTHIURAM DISULFIDE), 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethoxy-(9CI), Q27293870, diethylcarbamothioylsulfanyl diethylaminomethanedithioate, Tetraethyl-Thioperoxydicarbonic diamide ((H2N)C(S))2S2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Benzoquinones |
| Deep Smiles | COC=CC=O)C=CC6=O)))OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from Acorus calamus (sweet flag) Disulfiram produces a sensitivity to alcohol which results in a highly unpleasant reaction when the patient under treatment ingests even small amounts of alcohol. Disulfiram blocks the oxidation of alcohol at the acetaldehyde stage during alcohol metabolism following disulfiram intake, the concentration of acetaldehyde occurring in the blood may be 5 to 10 times higher than that found during metabolism of the same amount of alcohol alone. Accumulation of acetaldehyde in the blood produces a complex of highly unpleasant symptoms referred to hereinafter as the disulfiram-alcohol reaction. This reaction, which is proportional to the dosage of both disulfiram and alcohol, will persist as long as alcohol is being metabolized. Disulfiram does not appear to influence the rate of alcohol elimination from the body. Prolonged administration of disulfiram does not produce tolerance. Thermophillin is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,5-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMMPZDDLWLALLJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.655 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.466 |
| Synonyms | 1,1'-Dithiobis(N,N-diethylthio-formamide, 1,1'-Dithiobis(N,N-diethylthio)-formamide, 1,1'-dithiobis(N,N-diethylthioformamide), 1,1'-Dithiobis[N,N-diethylthioformamide], 1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetraethane, 2,5-Dimethoxy-1,4-benzoquinone, Abstenisil, Abstensil, Abstensyl (argentina), Abstinil, Abstinyl, Accel tet, Accel tet-r, Alcophobin, Alk-aubs, Allphar brand of disulfiram, Altana pharma brand of disulfiram, Antab use, Antabus, Antabuse, Antabuse (TN), Antadix, Antaenyl, Antaethan, Antaethyl, Antaetil, Antalcol, Antetan, Antethyl, Antetil, Anteyl, Anthethyl, Anti-ethyl, Antiaethan, Anticol, Antietanol, Antiethanol, Antietil, Antikol, Antivitium, Antivitium (spain), Artu brand of disulfiram, Aversan, Averzan, Bis-(diethylthiocarbamoyl)disulfide, Bis((diethylamino)thioxomethyl) disulfide, Bis((diethylamino)thioxomethyl)disulfide, Bis((diethylamino)thioxomethyl)disulphide, Bis(diethylthiocarbamoyl) disulfide, Bis(diethylthiocarbamoyl)disulphide, Bis(diethylthiocarbamyl) disulfide, Bis(n,n-diethylthiocarbamoyl) disulfide, Bis(n,n-diethylthiocarbamoyl)disulphide, Bis[(diethylamino)thioxomethyl] disulfide, Bohm brand of disulfiram, Bonibal, Contralin, Contrapot, Cronetal, Dicupral, Diethylcarbamothioylsulfanyl diethylaminomethanedithioate, Disetil, Disulfamide, Disulfan, Disulfide, bis(diethylthiocarbamoyl), Disulfide, tetraethylthiuram, Disulfiram, Disulfiram (JP15/USP/INN), Disulfiram (tetraethylthiuram disulfide), Disulfiram [inn:ban:jan], Disulfirame, Disulfirame [dcit], Disulfiramo, Disulfiramum, Disulfirm, Disulfuram, Disulphuram, Dumex brand of disulfiram, Dupont fungicide 4472, Ekagom dtet, Ekagom teds, Ekagom tetds, Ephorran, Espenal, Esperal, Eta bus, Etabus, Ethyl thiram, Ethyl thiudad, Ethyl thiurad, Ethyl tuads, Ethyl tuex, Ethyldithiourame, Ethyldithiurame, Exhoran, Exhorran, Formamide, 1,1'-dithiobis(N,N-diethylthio-, Formamide, 1,1'-dithiobis(N,N-diethylthio)-, HOCA, Krotenal, N,n,n',n'-tetraethylthiuram disulfide, N,n,n',n'-tetraethylthiuram disulphide, Nocbin, Nocceler, Nocceler tet, Nocceler tet-g, Noxal, Noxal (van), Odyssey brand of disulfiram, Orphan brand of disulfiram, Refusal, Refusal [netherlands], Ro-sulfiram, Ro-Sulfram-500 (USA), Robac tet, Sanceler tet, Sanceler tet-g, Sanofi synthelabo brand of disulfiram, Soxinol tet, Stopaethyl, Stopethyl, Stopety, Stopetyl, TATD, Tenurid, Tenutex, Tet raethylthiuram, TETD, Tetidis, Tetradin, Tetradine, Tetraethyl-thioperoxydicarbonic diamide, Tetraethyl-thioperoxydicarbonic diamide (((H2N)C(S))2S2), Tetraethyl-thioperoxydicarbonic diamide ((H2N)C(S))2S2, Tetraethyl-thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), Tetraethyl-thiuram disulfide, Tetraethylthioperoxydicarbonic diamide, Tetraethylthioperoxydicarbonic Diamide, ((H2N)C(S))2S2, Tetraethylthioperoxydicarbonothioic diamide, Tetraethylthiram disulfide, Tetraethylthiram disulphide, Tetraethylthiuram, Tetraethylthiuram disulfide, Tetraethylthiuram disulphide, Tetraethylthiuram sulfide, Tetraethylthiuran disulfide, Tetraethylthiurium disulfide, Tetraetil, Teturam, Teturamin, Thermophillin, Thermophyllin, Thiocid, Thioperoxydicarbonic diamide (((H2N)C(S))2S2), tetraethyl-, Thioperoxydicarbonic diamide ((H2N)C(S))2S2, tetraethyl-, Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-, Thioperoxydicarbonic diamide, tetraethyl-, Thiosan, Thioscabin, Thireranide, Thiuram disulfide, tetraethyl-, Thiuram e, Thiuranide, Tillram, Tiuram, TTD, TTS, TTS [alcohol deterrent], Tuads, ethyl, 1,1'-Dithiobis(N,N-diethylthioformamide), Accel tet-R, Allphar brand OF disulfiram, Altana pharma brand OF disulfiram, Artu brand OF disulfiram, Bis(N,N-diethylthiocarbamoyl) disulfide, Bis(N,N-diethylthiocarbamoyl)disulphide, Bohm brand OF disulfiram, Disulfiram (JP15/usp/inn), Dumex brand OF disulfiram, eta Bus, N,N,N',n'-tetraethylthiuram disulfide, N,N,N',n'-tetraethylthiuram disulphide, Odyssey brand OF disulfiram, Orphan brand OF disulfiram, Ro-sulfram-500 (usa), Sanofi synthelabo brand OF disulfiram, Tetraethylthioperoxydicarbonic diamide, ((H2N)C(S))2S2, 2,5-Dimethoxy-4-benzoquinone, Physalin L, ro-Sulfiram, ro-Sulfram-500 (usa), 2,5-dimethoxy-p-benzoquinone, 2,5-dimethoxybenzoquinone, 2,5-dimethoxyquinone |
| Esol Class | Very soluble |
| Functional Groups | COC1=CC(=O)C(OC)=CC1=O |
| Compound Name | Thiuram mix |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.7127175999999998 |
| Inchi | InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 |
| Smiles | COC1=CC(=O)C(=CC1=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-benzoquinones |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042138