EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V54T67RJN7
EPA CompTox	DTXSID20165367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V54T67RJN7

EPA CompTox

DTXSID20165367


InChI Key	HCCPWBWOSASKLG-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1)C=2C(F)=C(F)C(F)=C(F)C2F
InChI	InChI=1/C13H5F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5H

InChI Key

HCCPWBWOSASKLG-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1)C=2C(F)=C(F)C(F)=C(F)C2F

InChI

InChI=1/C13H5F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5H

Property Name	Value
Molecular Formula	C13H5F5O
Molecular Weight	272.03
AlogP	3.61
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H5F5O

Molecular Weight

272.03

AlogP

3.61

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1536-23-8
NORMAN SUSDAT
FDA SRS	V54T67RJN7
PubChem	73755

Resources

Reference

CAS NUMBER

1536-23-8

NORMAN SUSDAT

FDA SRS

V54T67RJN7

PubChem

73755

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

2,3,4,5,6-PENTAFLUOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References