Consensus flow list

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

Structure diagram for Prednimustine

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

7

Properties

PropertyValue
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

20

Where 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)

Open the changes page

Full record

Flow object JSON
{
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  "altLabel": [
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        ],
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    },
    {
      "@value": "Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione",
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