Title: Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals.
Chemical Name:
POLYETHYLENE GLYCOL MONO-4-NONYLPHENYL ETHER
CAS Number:
20427-84-3
Molecular Formula:
C19H32O3
Molecular Weight:
308.4556
MDL Number:
MFCD00134080
SMILES:
CCCCCCCCCc1ccc(cc1)OCCOCCO
UN Number:
3082
Properties
Complexity:
225
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Rotatable Bond Count:
14
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
Literature
Title: Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals.