EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID901010217

Keyword(s):

Drinking Water Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID901010217


InChI Key	ZJOXZWTUJDXKOA-SBSPUUFOSA-M
Smiles	FC(C=1C=CC(=NC1)OC1=CC=C(O[C@@H](C(=O)[O-])C)C=C1)(F)F.[K+]
InChI	InChI=1S/C15H12F3NO4.K/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18;/h2-9H,1H3,(H,20,21);/q;+1/p-1/t9-;/m1./s1

InChI Key

ZJOXZWTUJDXKOA-SBSPUUFOSA-M

Smiles

FC(C=1C=CC(=NC1)OC1=CC=C(O[C@@H](C(=O)[O-])C)C=C1)(F)F.[K+]

InChI

InChI=1S/C15H12F3NO4.K/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18;/h2-9H,1H3,(H,20,21);/q;+1/p-1/t9-;/m1./s1

Property Name	Value
Molecular Formula	C15H11F3KNO4
Molecular Weight	365.03
AlogP	-0.59
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	71.48
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H11F3KNO4

Molecular Weight

365.03

AlogP

-0.59

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

71.48

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1180558-15-9
NORMAN SUSDAT
PubChem	138402782
ChemSpider	27445058.0

Resources

Reference

CAS NUMBER

1180558-15-9

NORMAN SUSDAT

PubChem

138402782

ChemSpider

27445058.0

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...

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Last update: Monday, 3 November 2025

POTASSIUM (2R)-2-[4-[[5-TRIFLUOROMETHYL-2-PYRIDINYL]OXY]PHENOXY]PROPANOATE

Structure

Physicochemical Descriptors

Cross References