| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:07:21 UTC |
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| Update Date | 2016-11-09 01:15:46 UTC |
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| Accession Number | CHEM018273 |
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| Identification |
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| Common Name | Epitiostanol |
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| Class | Small Molecule |
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| Description | Epitiostanol, sold under the brand name Thiodrol, is an injected antiestrogen and anabolic–androgenic steroid (AAS) of the dihydrotestosterone (DHT) group which was described in the literature in 1965 and has been marketed in Japan as an antineoplastic agent for the treatment of breast cancer since 1977. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Epithiostanol | MeSH | | Thiodrol | MeSH | | 2 alpha,3 alpha-Epithio-5 alpha-androstan-17 beta-ol | MeSH | | 10275-SEpithioandrostanol | ChEMBL |
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| Chemical Formula | C19H30OS |
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| Average Molecular Mass | 306.510 g/mol |
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| Monoisotopic Mass | 306.202 g/mol |
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| CAS Registry Number | 2363-58-8 |
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| IUPAC Name | (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-15-ol |
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| Traditional Name | thiodrol |
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| SMILES | [H][C@]12C[C@]3([H])CC[C@@]4([H])[C@]5([H])CC[C@]([H])(O)[C@@]5(C)CC[C@]4([H])[C@@]3(C)C[C@@]1([H])S2 |
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| InChI Identifier | InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1 |
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| InChI Key | OBMLHUPNRURLOK-XGRAFVIBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Estrane steroids |
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| Direct Parent | Estrane steroids |
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| Alternative Parents | |
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| Substituents | - 17-hydroxysteroid
- Hydroxysteroid
- Estrane-skeleton
- Thiepane
- Cyclic alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Dialkylthioether
- Thioether
- Thiirane
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0197000000-bc56d67d435e80afe1f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05g0-4392000000-0c718bbb065438b61298 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9240000000-b183aa0c6b3e4893c7c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0039000000-3600d71fb838d21e9533 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1069000000-9361e141f1f235546730 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05g0-5191000000-b767451cdc1b00310b04 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Epitiostanol |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 443935 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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