EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00657891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00657891


InChI Key	IELWGOUPQRHXLS-UHFFFAOYSA-N
Smiles	OC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1
InChI	InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)

InChI Key

IELWGOUPQRHXLS-UHFFFAOYSA-N

Smiles

OC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1

InChI

InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)

Property Name	Value
Molecular Formula	C11H8F2O4
Molecular Weight	242.04
AlogP	2.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H8F2O4

Molecular Weight

242.04

AlogP

2.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	862574-88-7
NORMAN SUSDAT
PubChem	44206103
ChemSpider	24582428.0

Resources

Reference

CAS NUMBER

862574-88-7

NORMAN SUSDAT

PubChem

44206103

ChemSpider

24582428.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1-(2,2-DIFLUORO-2H-1,3-BENZODIOXOL-5-YL)CYCLOPROPANE-1-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References