227947-06-0
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Molecular Identity
227947-06-0
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
PubChem CID: 4166922
Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It is functionally related to a glycerol and a bisphenol A.
2D Structure
Properties
C21H27ClO5
Molecular Formula
394.90
Molecular Weight
g/mol
394.1547
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
79.2
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
403
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
227947-06-0EPI-0013-[4-[1-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]-1,2-propanediolA9PRH4DC8H3-(4-(1-(4-(3-CHLORO-2-HYDROXYPROPOXY)PHENYL)-1-METHYLETHYL)PHENOXY)-1,2-PROPANEDIOLRefChem:569539Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) etherMFCD026834143-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol3-(4-(2-(4-(3-Chloro-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diolCHEMBL4758041BADGE-HCl-H2O2-[4-(3-Chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propaneEPI001
Data from PubChem (NCBI)
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