EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NSJ5AG2ZVP
EPA CompTox	DTXSID80198378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NSJ5AG2ZVP

EPA CompTox

DTXSID80198378


InChI Key	BMPMPXFWCYAFJO-UHFFFAOYSA-N
Smiles	FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCO
InChI	InChI=1/C16H16F2O/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13/h3-10,16,19H,1-2,11H2

InChI Key

BMPMPXFWCYAFJO-UHFFFAOYSA-N

Smiles

FC1=CC=C(C=C1)C(C2=CC=C(F)C=C2)CCCO

InChI

InChI=1/C16H16F2O/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13/h3-10,16,19H,1-2,11H2

Property Name	Value
Molecular Formula	C16H16F2O
Molecular Weight	262.12
AlogP	3.87
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H16F2O

Molecular Weight

262.12

AlogP

3.87

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	50337-85-4
NORMAN SUSDAT
FDA SRS	NSJ5AG2ZVP
PubChem	3016515

Resources

Reference

CAS NUMBER

50337-85-4

NORMAN SUSDAT

FDA SRS

NSJ5AG2ZVP

PubChem

3016515

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4,4-BIS(4-FLUOROPHENYL)BUTAN-1-OL

Structure

Physicochemical Descriptors

Cross References