EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	93EF63RC9Q
EPA CompTox	DTXSID20996956

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

93EF63RC9Q

EPA CompTox

DTXSID20996956


InChI Key	CNCGHQKCIUHNRW-UHFFFAOYSA-N
Smiles	O=C(OCC)C(O)C1=CC=C(F)C=C1
InChI	InChI=1/C10H11FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,12H,2H2,1H3

InChI Key

CNCGHQKCIUHNRW-UHFFFAOYSA-N

Smiles

O=C(OCC)C(O)C1=CC=C(F)C=C1

InChI

InChI=1/C10H11FO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,12H,2H2,1H3

Property Name	Value
Molecular Formula	C10H11FO3
Molecular Weight	198.07
AlogP	1.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H11FO3

Molecular Weight

198.07

AlogP

1.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	7550-03-0
NORMAN SUSDAT
FDA SRS	93EF63RC9Q
PubChem	111010

Resources

Reference

CAS NUMBER

7550-03-0

NORMAN SUSDAT

FDA SRS

93EF63RC9Q

PubChem

111010

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

ETHYL 4-FLUOROPHENYLGLYCOLATE

Structure

Physicochemical Descriptors

Cross References