| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 20 | Yes |
Popular Name: Diethylstilbestrol Diethylstilbestrol
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 56-53-1 , 63528-82-5 , 6898-97-1 , [56-53-1]
(E)-3,4-Bis(4-hydroxyphenyl)-3-hexene
(E)-4,4'-(hex-3-ene-3,4-diyl)diphenol
.alpha.,.alpha.'-Diethylstilbenediol
3,4'(4,4'-Dihydroxyphenyl)hex-3-ene
3,4-bis(4-hydroxyphenyl)hex-3-ene
3,4-Bis(p-hydroxyphenyl)-3-hexene
3-Hexene,3,4-bis(p-hydroxyphenyl)-
4,4'-(3-Hexene-3,4-diyl)diphenol
4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
4,4'-hex-3-ene-3,4-diyldiphenol
4,4'-Stilbenediol, 2,2'-diethyl-
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
56-53-1; C07620; DES; Diethylstilbestrol
56-53-1; D00577; Diethylstilbestrol (USP/INN); Stilbestrol (TN)
56-53-1; Diethylstilbestrol; Prestwick_1070
63528-82-5 (di-hydrochloride salt)
alpha,alpha'-Diethyl-4,4'-stilbenediol
alpha,alpha'-Diethylstilbenediol
APS Brand of Diethylstilbestrol
Co Pharma Brand of Diethylstilbestrol
Co-Pharma Brand of Diethylstilbestrol
Diethylstilbestrol (Stilbestrol)
DIETHYLSTILBESTROL DISODIUM SALT
Diethylstilbestrol, (Z)-Isomer
Diethylstilbestrol, Disodium Salt
diethylstilbestrol; diethylstilbestrolum; dietilestilbestrol
Diethylstilbestrolum [INN-Latin]
diethylstilboestrol, DES, Stilbestrol, Agostilben
Dietilestilbestrol [INN-Spanish]
Gerda Brand of Diethylstilbestrol
Percutatrine oestrogenique iscovesco
trans-Diethylstilbesterol; trans-Diethylstilbestrol; trans-Diethylstilboesterol
| 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) | 4.30 | 6.1 | -5.38 | 2 | 2 | 0 | 40 | 268.356 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | The responsible for vaginal acidity | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 1.09e-02 g/l | DrugBank-approved |
| MP | 169 | TCI |
| Mp [°C] | 169 - 175 | Acros Organics |
| MP | 170 - 172 | Enamine Building Blocks |
| MP | 170...172 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| biological_use | Also a strong ichthyotoxin and coronary vasodilator | IBScreen Bioactives |
| biological_use | Antineoplastic agent | IBScreen Bioactives |
| Purity | BP98 | APIChem |
| mechanism | Encourages cornification of superficial vaginal-cells | IBScreen Bioactives |
| Patent Database Links | EP1580188; EP1621077; EP1731134; EP1806131; EP1832576; EP1911454; EP1938798; EP1944041; EP1990342; US2003114431; US2005002945; US2005130980; US2006014755; US2006030555; US2006040958; US2006041131; US2006069103; US2006094706; US2006106023; US2006122389; US | ChEBI |
| UniProt Database Links | ERR1_MOUSE; ERR3_HUMAN; ERR3_MOUSE; ERR3_PONAB; PUP1_ARATH; THBA_XENLA; TTHY_LITCT; TTHY_XENLA | ChEBI |
| Therapy | estrogen | SMDC Iconix |
| Target | Estrogen/progestogen Receptor | Selleck Chemicals |
| H phrase | H351: Suspected of causing cancer | Acros Organics |
| H phrase | H351: Suspected of causing cancer; H360D: May damage the unborn child | Acros Organics |
| mechanism | In the preovulatory-phase: produces changes in the tubular-mucosa | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| biological_use | Non-steroidal estrogen | IBScreen Bioactives IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| P phrase | P281: Use personal protective equipment as required | Acros Organics |
| P phrase | P281: Use personal protective equipment as required; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention | Acros Organics |
| R phrase | R40: Limited evidence of a carcinogenic effect. | Acros Organics |
| R phrase | R40: Limited evidence of a carcinogenic effect.; R61: May cause harm to the unborn child. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use. | Acros Organics |
| S phrase | S53: Avoid exposure - obtain special instructions before use.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| mechanism | The responsible for vaginal acidity caused by deposition of glycogen in the vaginal epithelium | IBScreen Bioactives IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3 | 0.60 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 9 | 0.56 | Binding ≤ 10μM |
| ERR3-1-E | Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic | Eukaryotes | 630 | 0.43 | Functional ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| ADO-2-E | Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 460 | 0.44 | ADME/T ≤ 10μM |
| Z80005-2-O | 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other | Other | 2500 | 0.39 | Functional ≤ 10μM |
| Z80030-2-O | ANN-1 (cluster #2 Of 2), Other | Other | 3000 | 0.39 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 5000 | 0.37 | Functional ≤ 10μM |
| Z50418-2-O | Trypanosoma Brucei (cluster #2 Of 3), Other | Other | 2800 | 0.39 | ADME/T ≤ 10μM |
| Z80092-2-O | CHO-K1 (Ovarian Cells) (cluster #2 Of 3), Other | Other | 8500 | 0.35 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.1 | 0.70 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 0.1 | 0.70 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.1 | 0.70 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 0.1 | 0.70 | Binding ≤ 10μM |
| Z80005 | Z80005 | 3T3 (Fibroblast Cells) | 2500 | 0.39 | Functional ≤ 10μM |
| Z80030 | Z80030 | ANN-1 | 3000 | 0.39 | Functional ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 0.1 | 0.70 | Functional ≤ 10μM |
| ERR3_HUMAN | P62508 | Estrogen-related Receptor Gamma, Human | 630 | 0.43 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 0.1 | 0.70 | Functional ≤ 10μM |
| ADO_HUMAN | Q06278 | Aldehyde Oxidase, Human | 460 | 0.44 | ADME/T ≤ 10μM |
| Z80092 | Z80092 | CHO-K1 (Ovarian Cells) | 8500 | 0.35 | ADME/T ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 2800 | 0.39 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Vitamins B6 activation to pyridoxal phosphate |
