EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MTG3YT98HN
EPA CompTox	DTXSID00183741

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MTG3YT98HN

EPA CompTox

DTXSID00183741


InChI Key	QFOOQWZABMLXPS-UHFFFAOYSA-N
Smiles	Fc1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChI	InChI=1S/C13H8ClFO2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H

InChI Key

QFOOQWZABMLXPS-UHFFFAOYSA-N

Smiles

Fc1ccc(OC(=O)c2ccc(Cl)cc2)cc1

InChI

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

Property Name	Value
Molecular Formula	C13H8Cl1F1O2
Molecular Weight	250.02
AlogP	3.7
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H8Cl1F1O2

Molecular Weight

250.02

AlogP

3.7

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	29558-88-1
NORMAN SUSDAT
FDA SRS	MTG3YT98HN
PubChem	122508
ChemSpider	109228.0

Resources

Reference

CAS NUMBER

29558-88-1

NORMAN SUSDAT

FDA SRS

MTG3YT98HN

PubChem

122508

ChemSpider

109228.0

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-FLUOROPHENYL 4-CHLOROBENZOATE

Structure

Physicochemical Descriptors

Cross References