EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RAB636KJF9
EPA CompTox	DTXSID40211476

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RAB636KJF9

EPA CompTox

DTXSID40211476


InChI Key	AYBQWBCUAWOLCT-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(Cl)C=C1)C2=CC(F)=CC=C2O
InChI	InChI=1/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7,16H

InChI Key

AYBQWBCUAWOLCT-UHFFFAOYSA-N

Smiles

O=C(C1=CC=C(Cl)C=C1)C2=CC(F)=CC=C2O

InChI

InChI=1/C13H8ClFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7,16H

Property Name	Value
Molecular Formula	C13H8ClFO2
Molecular Weight	250.02
AlogP	3.42
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H8ClFO2

Molecular Weight

250.02

AlogP

3.42

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	62433-26-5
NORMAN SUSDAT
FDA SRS	RAB636KJF9
PubChem	112841

Resources

Reference

CAS NUMBER

62433-26-5

NORMAN SUSDAT

FDA SRS

RAB636KJF9

PubChem

112841

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'-CHLORO-5-FLUORO-2-HYDROXYBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References