EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70431069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70431069


InChI Key	CTYJERNWLVBMTF-UHFFFAOYSA-N
Smiles	CC(O)(CSc1ccc(F)cc1)C(O)=O
InChI	InChI=1S/C10H11FO3S/c1-10(14,9(12)13)6-15-8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)

InChI Key

CTYJERNWLVBMTF-UHFFFAOYSA-N

Smiles

CC(O)(CSc1ccc(F)cc1)C(O)=O

InChI

InChI=1S/C10H11FO3S/c1-10(14,9(12)13)6-15-8-4-2-7(11)3-5-8/h2-5,14H,6H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H11F1O3S1
Molecular Weight	230.04
AlogP	1.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11F1O3S1

Molecular Weight

230.04

AlogP

1.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

57.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	339530-91-5
NORMAN SUSDAT
PubChem	9813367
ChemSpider	7989117.0

Resources

Reference

CAS NUMBER

339530-91-5

NORMAN SUSDAT

PubChem

9813367

ChemSpider

7989117.0

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

3-[(4-FLUOROPHENYL)SULFANYL]-2-HYDROXY-2-METHYLPROPANOIC ACID

Structure

Physicochemical Descriptors

Cross References