Consensus flow list

Estradiol Mustard

fo-49a25c5e9c1e65d7

Identity

Type
Neutral molecule
CAS
22966-79-6
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Estradiol Mustard

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

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LRSFXIJGHRPOQQ-VZRQQIPSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3, InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@]12CC[C@@H]3c4ccc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(N(CCCl)CCCl)cc1
IUPAC name chemrof:IUPAC_name 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxoethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester, 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester, [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate, [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoyloxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]ethanoate
Molecular formula chemrof:molecular_formula C42H50Cl4N2O4
Molecular mass chemrof:molecular_mass 788.684
Monoisotopic mass chemrof:monoisotopic_mass 786.252469, 786.25247
SMILES string chemrof:smiles_string CC12CCC3c4ccc(OC(=O)Cc5ccc(N(CCCl)CCCl)cc5)cc4CCC3C1CCC2OC(=O)Cc1ccc(N(CCCl)CCCl)cc1

Known URLs

15

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=22966-79-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82520 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020574 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1062 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1062 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=112259 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1697793 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GEO3F3A4K1 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J53.951A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19493 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19493 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C38115 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31586 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27156033 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Estradiol_mustard enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4cb45f-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fb1-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e09d0691-6452-413c-b417-ead2e2cc2c40 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fb0-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8fb2-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-8faf-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fad-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fb6-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fae-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fb4-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8fb7-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fb3-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-8fb5-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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