EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4NKN93YU9B
EPA CompTox	DTXSID30234139

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4NKN93YU9B

EPA CompTox

DTXSID30234139


InChI Key	FRHMSTHFVFIPCO-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1)C2=CC=C(F)C=C2F
InChI	InChI=1/C13H8F2O/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H

InChI Key

FRHMSTHFVFIPCO-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1)C2=CC=C(F)C=C2F

InChI

InChI=1/C13H8F2O/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H

Property Name	Value
Molecular Formula	C13H8F2O
Molecular Weight	218.05
AlogP	3.2
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H8F2O

Molecular Weight

218.05

AlogP

3.2

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85068-35-5
NORMAN SUSDAT
FDA SRS	4NKN93YU9B
PubChem	570834

Resources

Reference

CAS NUMBER

85068-35-5

NORMAN SUSDAT

FDA SRS

4NKN93YU9B

PubChem

570834

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

2,4-DIFLUOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References