Title: Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor α, β, γ subtypes: an in silico approach.
Journal: Journal of applied toxicology : JAT 20140701
Chemical Name:
Hexadecanoic acid, 2-hydroxy-3,7,11,15-tetramethyl-
CAS Number:
14721-68-7
Molecular Formula:
C20H40O3
Molecular Weight:
328.5298
MDL Number:
MFCD05864053
SMILES:
CC(CCCC(C(C(=O)O)O)C)CCCC(CCCC(C)C)C
Properties
Complexity:
301
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Rotatable Bond Count:
14
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
Literature
Title: Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor α, β, γ subtypes: an in silico approach.
Journal: Journal of applied toxicology : JAT20140701