Trade Names
Synonyms
Status
Molecule Category Free-form
UNII A0E0NMA80F
EPA CompTox DTXSID3046906
Parent Compound: DIETHYLSTILBESTROL

Structure

InChI Key NLORYLAYLIXTID-ISLYRVAYSA-N
Smiles CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
InChI
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O8P2
Molecular Weight 428.31
AlogP 4.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 133.52
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor agonist AGONIST ISBN

Target Conservation

Protein: Estrogen receptor

Description: Estrogen receptor

Organism : Homo sapiens

P03372 ENSG00000091831
Protein: Estrogen receptor

Description: Estrogen receptor beta

Organism : Homo sapiens

Q92731 ENSG00000140009

Cross References

Resources Reference
ChEBI 4532
ChEMBL CHEMBL1200598
DrugCentral 3248
FDA SRS A0E0NMA80F
KEGG C08145
SureChEMBL SCHEMBL9370
ZINC ZINC000001531012