{"schema":"https://ver.cy/schemas/card/1.0.0","id":"vr.tr.estramustine","code":"thing-q412939","url":"https://ver.cy/models/thing/q412939/","name":"estramustine","alternateNames":[],"kind":"thing","status":"published","version":"0.1.0-research.1","language":"en","classifiers":{"family":"Thing Registry","category":"Physical world and living systems","entryKind":"thing","plane":"PHY","domain":["PHY.MAT"],"industry":[],"navPath":"","tags":[],"facets":{}},"whatItIs":"Estramustine is a synthetic estradiol-nitrogen-mustard carbamate with estrogenic and antimitotic activity, formed as an active metabolite of the anticancer drug estramustine phosphate.","purpose":"Enable an agent to identify estramustine, assess the identity and condition of a material or analytical sample, and determine whether evidence supports its intended handling or use.","scope":{"in":["Molecular connectivity, steroid stereochemistry and identifiers for estramustine","Anhydrous, hydrated, dissolved and sample-associated states","Assay, related substances, analytical discrimination and grade","Condition-dependent solubility, thermal behaviour and stability","Biological activity and transformation evidence attributable to estramustine","Substance-specific hazard evidence and constraints on material use"],"out":["Estramustine phosphate and its sodium salts as independently identified substances","Branded medicines, dosage forms, excipients and product authorisations","Patient-specific prescribing, dosing and treatment selection","Prostate cancer classification and clinical care pathways","Manufacturing processes, equipment and facility qualification","Independent models of estradiol, estromustine and other related compounds"],"boundaries":[]},"distinguishingFeatures":["Confirm the estradiol scaffold bearing a 3-O-linked N,N-bis(2-chloroethyl)carbamate; co-presence of estradiol and a nitrogen mustard does not establish this covalent identity. [Structural study](https://pubmed.ncbi.nlm.nih.gov/1545778/)","Check for a free 17β-hydroxyl group: estramustine phosphate instead carries a phosphate ester at that position. [NCI chemical description](https://www.cancer.gov/publications/dictionaries/cancer-drug/def/estramustine-phosphate-sodium)","Distinguish estramustine's 17β-alcohol from estromustine's 17-oxo group using structure-resolving evidence. [Structural study](https://pubmed.ncbi.nlm.nih.gov/1545778/)","Use formula C23H31Cl2NO3 and PubChem CID 259331 as identity checks, while separately accounting for water or solvent in a supplied material. [PubChem](https://pubchem.ncbi.nlm.nih.gov/compound/259331)","Treat broad vocabulary matches cautiously: the MeSH estramustine heading also includes phosphate and trade-name terms, so a heading match alone cannot identify the molecular species. [MeSH](https://meshb.nlm.nih.gov/record/ui?ui=D004961)"],"structure":{"bundles":[{"id":"molecular-identity-and-boundaries","name":"Molecular identity and boundaries","description":"Establish which chemical entity the estramustine name denotes in each record.","layers":[{"id":"structure-confirmation","name":"Structure confirmation","description":"Resolve connectivity and stereochemistry before accepting a name match.","findings":[{"id":"estramustine-structural-signature","name":"Estramustine structural signature","description":"Require evidence for the steroid scaffold, 3-carbamate substituent and free 17β-hydroxyl group.","questions":[{"text":"Which explicit structure and stereochemical assignments define estramustine in this record?","id":"estramustine-structural-signature-q01","kind":"definition"},{"text":"Which analytical or authoritative structural evidence confirms those assignments for the material?","id":"estramustine-structural-signature-q02","kind":"provenance"}]}]},{"id":"identifier-and-name-resolution","name":"Identifier and name resolution","description":"Map substance identifiers without converting broader indexing terms into chemical synonyms.","findings":[{"id":"parent-derivative-product-separation","name":"Parent, derivative and product separation","description":"Record whether each source means estramustine, its phosphate derivative, a salt or a formulated medicine.","questions":[{"text":"Do the CAS number, PubChem record and any EC identifier resolve to the same unphosphorylated structure?","id":"parent-derivative-product-separation-q01","kind":"provenance"},{"text":"Does a source using the word estramustine actually describe a phosphate salt or branded preparation?","id":"parent-derivative-product-separation-q02","kind":"boundary"}]}]}]},{"id":"material-form-and-quality","name":"Material form and quality","description":"Represent the composition and fitness of a particular estramustine lot or sample.","layers":[{"id":"solid-and-solution-state","name":"Solid and solution state","description":"Characterise hydration, solid form and the medium containing estramustine.","findings":[{"id":"hydration-and-content-basis","name":"Hydration and content basis","description":"Anhydrous estramustine and its monohydrate have been structurally studied; document the actual sample form and mass basis. [Structural study](https://pubmed.ncbi.nlm.nih.gov/1545778/)","questions":[{"text":"Is the sample anhydrous, hydrated, solvated or dissolved, and what measurement establishes that state?","id":"hydration-and-content-basis-q01","kind":"measurement"},{"text":"Is reported estramustine content expressed on an as-received, dry or solvent-free basis?","id":"hydration-and-content-basis-q02","kind":"definition"}]}]},{"id":"assay-and-related-substances","name":"Assay and related substances","description":"Assess lot-specific content, analytical selectivity and grade.","findings":[{"id":"selective-assay-and-grade","name":"Selective assay and grade","description":"Require a method that quantifies estramustine while addressing relevant related compounds and matrix interference.","questions":[{"text":"Can the method distinguish estramustine from estromustine, estradiol and estramustine phosphate at the required reporting limits?","id":"selective-assay-and-grade-q01","kind":"measurement"},{"text":"Which lot certificate, reference standard and acceptance specification justify the stated grade and intended use?","id":"selective-assay-and-grade-q02","kind":"provenance"},{"text":"Which failed or unresolved quality criteria require rejection, quarantine or additional analysis?","id":"selective-assay-and-grade-q03","kind":"action"}]}]}]},{"id":"physical-properties-and-stability","name":"Physical properties and stability","description":"Tie estramustine properties to measured form, environment and time.","layers":[{"id":"dissolution-and-thermal-behaviour","name":"Dissolution and thermal behaviour","description":"Capture usable physical measurements with their experimental conditions.","findings":[{"id":"condition-qualified-property-values","name":"Condition-qualified property values","description":"Separate measured solubility and thermal transitions from predictions or values for related substances.","questions":[{"text":"What equilibrium solubility is measured for the identified estramustine form in the intended solvent and temperature range?","id":"condition-qualified-property-values-q01","kind":"measurement"},{"text":"Do reported thermal events represent melting, dehydration or decomposition, and is any boiling-point value experimentally supported?","id":"condition-qualified-property-values-q02","kind":"measurement"}]}]},{"id":"storage-and-preparation-history","name":"Storage and preparation history","description":"Evaluate whether handling preserves estramustine identity and concentration.","findings":[{"id":"validated-stability-window","name":"Validated stability window","description":"Connect storage, dissolution and sampling conditions to stability-indicating measurements.","questions":[{"text":"How do light, temperature, moisture, solvent and elapsed time affect estramustine assay and impurity formation?","id":"validated-stability-window-q01","kind":"measurement"},{"text":"What evidence supports continued use after a storage excursion, dissolution or repeated freeze-thaw cycles?","id":"validated-stability-window-q02","kind":"action"}]}]}]},{"id":"biological-activity-and-transformations","name":"Biological activity and transformations","description":"Attribute biological observations and chemical conversions to the correct molecular species.","layers":[{"id":"mechanistic-evidence","name":"Mechanistic evidence","description":"Represent measured activities separately from structural or therapeutic class labels.","findings":[{"id":"activity-attributed-to-tested-species","name":"Activity attributed to tested species","description":"Research links estramustine to microtubule-associated proteins and antimitotic activity; its mustard motif alone does not establish conventional alkylating behaviour. [Primary study](https://pubmed.ncbi.nlm.nih.gov/1545778/)","questions":[{"text":"Which experiments directly test estramustine for microtubule-related, hormonal or alkylating activity?","id":"activity-attributed-to-tested-species-q01","kind":"provenance"},{"text":"What concentration, exposure duration, biological system and endpoint support each activity claim?","id":"activity-attributed-to-tested-species-q02","kind":"measurement"}]}]},{"id":"precursors-metabolites-and-sample-conversion","name":"Precursors, metabolites and sample conversion","description":"Track relationships to phosphate derivatives and other species without merging their identities.","findings":[{"id":"conversion-and-exposure-attribution","name":"Conversion and exposure attribution","description":"Require evidence identifying precursor, product and conversion setting, including possible changes during sample processing.","questions":[{"text":"Which studies demonstrate formation or loss of estramustine, and which precursor or product structures were confirmed?","id":"conversion-and-exposure-attribution-q01","kind":"provenance"},{"text":"Does a reported concentration quantify estramustine specifically or combine it with related compounds?","id":"conversion-and-exposure-attribution-q02","kind":"boundary"},{"text":"Could collection, extraction or storage change the measured balance between estramustine and related species?","id":"conversion-and-exposure-attribution-q03","kind":"measurement"}]}]}]},{"id":"hazards-and-use-constraints","name":"Hazards and use constraints","description":"Make handling and intended-use decisions depend on evidence applicable to the actual estramustine material.","layers":[{"id":"substance-specific-hazard-evidence","name":"Substance-specific hazard evidence","description":"Resolve the identity, jurisdiction and evidential basis of hazard information.","findings":[{"id":"classification-and-exposure-evidence","name":"Classification and exposure evidence","description":"Record verified GHS classifications and exposure controls while preserving unknown or conflicting entries.","questions":[{"text":"Which current safety data sheet or regulatory record explicitly covers unphosphorylated estramustine and the supplied form?","id":"classification-and-exposure-evidence-q01","kind":"provenance"},{"text":"Which hazard classifications and occupational exposure limits are documented, and which remain unestablished?","id":"classification-and-exposure-evidence-q02","kind":"definition"}]}]},{"id":"handling-and-use-eligibility","name":"Handling and use eligibility","description":"Apply documented material restrictions to the intended operation.","findings":[{"id":"evidence-supported-material-actions","name":"Evidence-supported material actions","description":"Connect sample form, quality and hazard documentation to permitted preparation, transfer, storage and disposal.","questions":[{"text":"Which documented controls apply when weighing estramustine powder, preparing solutions or disposing of contaminated material?","id":"evidence-supported-material-actions-q01","kind":"action"},{"text":"Does the material's documented grade permit the proposed use, or does that use require a separately authorised medicinal product?","id":"evidence-supported-material-actions-q02","kind":"boundary"}]}]}]},{"id":"evidence-and-external-alignment","name":"Evidence and external alignment","description":"What the world already says about this thing, gathered so the model can be checked against it.","layers":[{"id":"reported-evidence","name":"Reported evidence","description":"Findings from the breadth pass, kept separate from the structural claims.","findings":[{"id":"evidence-confidence-notes","name":"Check these first","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these check these first hold for the sense of estramustine this model covers, and on what evidence?","id":"evidence-confidence-notes-q01","kind":"provenance"}]},{"id":"evidence-identifiers","name":"Identifiers and schemes","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these identifiers and schemes hold for the sense of estramustine this model covers, and on what evidence?","id":"evidence-identifiers-q01","kind":"provenance"}]},{"id":"evidence-real-world-use","name":"Real-world use","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these real-world use hold for the sense of estramustine this model covers, and on what evidence?","id":"evidence-real-world-use-q01","kind":"provenance"}]},{"id":"evidence-measurements","name":"Typical measurements","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these typical measurements hold for the sense of estramustine this model covers, and on what evidence?","id":"evidence-measurements-q01","kind":"provenance"}]},{"id":"evidence-failure-modes-and-hazards","name":"Failure modes and hazards","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these failure modes and hazards hold for the sense of estramustine this model covers, and on what evidence?","id":"evidence-failure-modes-and-hazards-q01","kind":"provenance"}]},{"id":"evidence-neighbours","name":"Neighbouring kinds and how to tell them apart","description":"Recalled without web access and unsourced; every item is a lead to verify.","questions":[{"text":"Which of these neighbouring kinds and how to tell them apart hold for the sense of estramustine this model covers, and on what evidence?","id":"evidence-neighbours-q01","kind":"provenance"}]}]}]}]},"agentConduct":{"may":["Identify estramustine as an anticancer agent and active metabolite, citing sources.","Report storage and hazardous-drug labelling of a held stock."],"mustNot":["Recommend estramustine or its prodrug for a person.","Handle it without the precautions for cytotoxic medicines.","Supply or describe ways to obtain it outside lawful channels.","Dispose of it in drains or general waste."],"requiresHuman":["Any treatment decision involving it.","Disposing of cytotoxic stock."]},"ethics":{"considerations":["Cytotoxic drugs harm healthy cells, so exposure endangers handlers and carers.","Cancer patients are vulnerable to misleading treatment advice."],"affectedParties":["Cancer patients","Pharmacy and nursing staff","Waste handlers"]},"owners":{"steward":"The hospital pharmacy or manufacturer holding it; the medicines regulator authorizes its use.","roles":[],"masterSystems":["National medicines registers"]},"relations":[{"target":"Q12415847","type":"parent","note":"registry parent class"}],"interaction":{"identity":{"applicability":"required","items":["Vercy registry: vr.tr.estramustine","Wikidata: Q412939 (https://www.wikidata.org/wiki/Q412939)"]},"properties":{"applicability":"required","items":["Structure-resolved identity: Stereochemically explicit structure; formula C23H31Cl2NO3; identifier agreement or conflict","External identifier mapping: CAS 2998-57-4; PubChem CID 259331; EC identifier subject to verification","Hydration and physical form: Anhydrous, hydrate, other characterised solid form, solution or unresolved; water in mol/mol or % w/w","Estramustine assay: % w/w or mol/mol with method, uncertainty and as-received or dry basis","Related-substance profile: Individual impurities in % w/w, mol/mol or concentration units; detection limits","Material grade: Reference material, research material or another documented grade; specification and intended-use restrictions","Solubility and dissolved concentration: mg/mL or mol/L with solvent, temperature, pH where applicable and equilibration method","Thermal behaviour: Melting, dehydration or decomposition temperature in °C; method and pressure; boiling point only if experimentally meaningful","Stability status: Within validated interval, excursion under review, degraded or unknown; temperature, light, humidity and elapsed time","Biological activity attribution: Tested molecular species, assay system, endpoint, concentration, exposure duration and evidence source","Hazard and regulatory evidence: GHS classification, applicable exposure limit or explicit unknown, jurisdiction, source version and exact substance form"]},"recognition":{"applicability":"required","items":["As a medicine, capsules in labelled packs carrying cytotoxic warnings.","Cannot be identified by appearance; the label and analysis settle identity."]},"capabilities":{"applicability":"required","items":["Resolve a labelled material or literature mention to estramustine, a related species or an unresolved identity.","Assess a lot against an intended-use specification using assay, impurities, hydration and provenance.","Calculate estramustine amount or concentration using the documented material form and assay basis.","Select an analytical approach capable of separating estramustine from relevant neighbouring compounds.","Evaluate storage excursions and sample preparation against measured stability and solubility evidence.","Route handling and use decisions to applicable substance evidence and documented local controls."]},"hazards":{"applicability":"required","items":["Occupational exposure to cytotoxic material.","Side effects such as blood clots in treated patients."]},"interfaces":{"applicability":"required","items":["Globally Harmonized System of Classification and Labelling of Chemicals (GHS), United Nations."]},"context":{"applicability":"required","items":["Estramustine is encountered in cancer pharmacology as an active metabolite formed from estramustine phosphate.","It is studied in biological samples and laboratory research concerned with drug metabolism and antimitotic activity.","Analytical work distinguishes estramustine from its phosphate precursor and other metabolites because these represent different chemical substances."]}},"sources":[{"title":"Wikidata item Q412939: estramustine","url":"https://www.wikidata.org/wiki/Q412939","note":"identity and sense of the item"},{"title":"Wikipedia: Estramustine","url":"https://en.wikipedia.org/wiki/Estramustine","note":"general description of the item"}],"openQuestions":["Which authoritative EC identifier and jurisdiction-specific chemical records apply to unphosphorylated estramustine rather than its phosphate or sodium salt?","What reproducible solubility, melting and decomposition measurements exist for each characterised estramustine solid form, and is a boiling point meaningful?","Which validated methods quantify estramustine separately from estromustine, estradiol and phosphate derivatives in relevant material and biological matrices?","What current parent-specific GHS classifications, occupational exposure limits and handling requirements are supported by applicable documentation?","Which storage conditions and biological transformation or activity claims are demonstrated directly for estramustine rather than inferred from phosphate-product studies?"],"resources":{"spec":"/models/things/publications/thing-q412939/spec.json"},"provenance":{"origin":"thing registry research (pass 2)","builtFrom":["models/things/publications/thing-q412939/spec.json"],"providers":["Codex"],"researchStatus":"unreviewed","generatedAt":"2026-09-12T09:32:36Z","builder":"tools/build_cards.py@1.0.0"},"completeness":{"sections":{"classifiers":"filled","whatItIs":"filled","purpose":"filled","distinguishingFeatures":"filled","structure":"filled","agentConduct":"filled","ethics":"filled","owners":"filled","relations":"filled","interaction.identity":"filled","interaction.properties":"filled","interaction.recognition":"filled","interaction.capabilities":"filled","interaction.hazards":"filled","interaction.interfaces":"filled","interaction.context":"filled","sources":"filled"},"notes":{"_gate":"Published through the thing publication gate 1.0 on 2026-10-07T10:10:30+00:00: completeness 1.00; sense: Wikidata description; 2 live sources; review by codex: pass"},"score":1.0}}