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EPI-001 100mg

CAT: 0628-A15814-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15814-100Size:100 mg
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CAS Number
227947-06-0

Chemical Information

3-(4-(1-(4-(3-Chloro-2-hydroxypropoxy)phenyl)-1-methylethyl)phenoxy)-1,2-propanediol

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.

CAS Number227947-06-0
PubChem CID4166922
IUPAC Name3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Molecular FormulaC21H27ClO5
Molecular Weight394.9
XLogP3.3
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity403
SMILES
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
InChI
InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3
InChIKey
HDTYUHNZRYZEEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-(1-(4-(3-Chloro-2-hydroxypropoxy)phenyl)-1-methylethyl)phenoxy)-1,2-propanediol
CAS: 227947-06-0
CID: 4166922
Formula: C21H27ClO5
MW: 394.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.9
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass394.1547017
Monoisotopic Mass394.1547017
Topological Polar Surface Area79.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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