Diethylstilbestrol
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CAS Number 56-53-1
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Catalog Number io-2219
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Classification Hydrocarbons
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Molecular Weight 268.3000
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SMILES CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
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Diethylstilbestrol (DES) can cause cancer according to California Labor Code. It can cause developmental toxicity according to state or federal government labeling requirements.
| 1 | diethylstilbestrol |
| 2 | Stilbestrol |
| 3 | Stilboestrol |
| 4 | Distilbene |
| 5 | Agostilben |
| Molecular Formula | C18H20O2 |
|---|---|
| Canonical SMILES | CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O |
| Isomeric SMILES | CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O |
| Molecular Weight | 268.3000 |
| InChIKey | RGLYKWWBQGJZGM-ISLYRVAYSA-N |
| 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/b18-17+ |
| XLogP | 5.1000 |
| ExactMass | 268.1463 |
| MonoisotopicMass | 268.1463 |
| TPSA | 40.5000 |
| Complexity | 286.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 2 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 4 |
| HeavyAtomCount | 20 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 1 |
| DefinedBondStereoCount | 1 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 55160 |
| PatentFamilyCount | 14302 |
| LiteratureCount | 15063 |
