Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-
PubChem CID: 3054
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| Compound Synonyms | 6898-97-1, 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol, alpha,alpha'-Diethyl-4,4'-stilbenediol-d4, Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, Stilbestrol, DES, Diethylstilbestrol BP, (E)-Diethylstilbestrol, (Z,E)-Diethylstilbestrol, DTXSID3040770, Diethylstilbestrol,(S), Spectrum_000940, Diethylstilboestrol (DE), Prestwick0_000756, Prestwick1_000756, Spectrum2_000148, Spectrum3_000391, Spectrum4_000512, Oprea1_042748, KBioGR_001083, KBioSS_001420, DivK1c_000519, SPBio_000256, SPBio_002711, CHEMBL2135534, KBio1_000519, KBio2_001420, KBio2_003988, KBio2_006556, KBio3_001421, NINDS_000519, HMS3655E18, HMS3746G09, AKOS025401352, NCGC00090749-11, NCGC00188969-02, AC-12170, SY076237, DB-052931, (Z)-4,4'-(hex-3-ene-3,4-diyl)diphenol, Q27164556, (E)-3,4-Bis(4-hydroxyphenyl)-3-hexene, (E)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol, DES |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Diethylstilbestrol is a synthetic estrogen that was developed to supplement a woman's natural estrogen production. In 1971, the Food and Drug Administration (FDA) issued a Drug Bulletin advising physicians to stop prescribing DES to pregnant women because it was linked to a rare vaginal cancer in female offspring. Diethylstilbesterol is found in gram bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | Q92731, P03372 |
| Iupac Name | 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C18H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGLYKWWBQGJZGM-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (E)-3,4-bis(4-hydroxyphenyl)-3-hexene, (E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol, 4,4'-Dihydroxy-a,b-diethylstilbene, 4,4'-dihydroxy-alpha,beta-diethylstilbene, 4,4'-Dihydroxy-α,β-diethylstilbene, a,Alpha'-diethyl-(e)-4,4'-stilbenediol, alpha,alpha'-diethyl-(E)-4,4'-stilbenediol, DES, Diethylstilbestrol, Diethylstilbestrol bp, Diethylstilbestrolum, Diethylstilboesterol, Dietilestilbestrol, Distilbene, Percutatrine oestrogenique iscovesco, Rcra waste number u089, trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol, trans-Diethylstilbesterol, trans-Diethylstilbestrol, trans-Diethylstilboesterol, α,alpha'-diethyl-(e)-4,4'-stilbenediol |
| Substituent Name | Stilbene, Phenylpropene, Phenylpropane, Phenol, Benzenoid, Monocyclic benzene moiety, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Compound Name | Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.877907199999999 |
| Inchi | InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3 |
| Smiles | CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all