Prednimustine
fo-10dc722428db6c24
Identity
- Type
- Neutral molecule
- CAS
- 29069-24-7
- EC
- 249-410-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
7- (11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione
- Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
- prednisolone chlorambucil ester
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-[4-[p-[bis(2-chloroethyl)amino]phenyl]butyrate]
- Pregna-1,4-diene-3,20-dione, 21-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxy-, (11β)-
- sterecyt
- stereocyt
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HFVNWDWLWUCIHC-GUPDPFMOSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1 |
| IUPAC name chemrof:IUPAC_name | (11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione |
| Molecular formula chemrof:molecular_formula | C35H45Cl2NO6 |
| Molecular mass chemrof:molecular_mass | 646.652 |
| Monoisotopic mass chemrof:monoisotopic_mass | 645.26239, 645.262394 |
| SMILES string chemrof:smiles_string | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1 |
Known URLs
20Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=29069-24-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82524 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.044.904 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4021183 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB12832 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:2244 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/2244 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2103751 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9403SIO2S8 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J19.591J | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C19512 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D05602 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C19512 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D05602 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=153741 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C768 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL2103751 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/34457 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q7239694 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Prednimustine | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d026a-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-a045-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 93dd7478-e7c6-4838-9264-3741c7a98a92 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-95f1-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-a046-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-95f0-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-95ee-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-a04a-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 4d9a8790-3ddd-11dd-95ef-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-a048-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-a04b-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-a047-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-a049-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
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