EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4071926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4071926


InChI Key	KGIXTUWNRFHNHG-UHFFFAOYSA-N
Smiles	Cc1[n+](C)c2ccc(cc2n1Cc1ccc(cc1)S(=O)(=O)[O-])C(F)(F)F
InChI	InChI=1S/C17H15F3N2O3S/c1-11-21(2)15-8-5-13(17(18,19)20)9-16(15)22(11)10-12-3-6-14(7-4-12)26(23,24)25/h3-9H,10H2,1-2H3

InChI Key

KGIXTUWNRFHNHG-UHFFFAOYSA-N

Smiles

Cc1[n+](C)c2ccc(cc2n1Cc1ccc(cc1)S(=O)(=O)[O-])C(F)(F)F

InChI

InChI=1S/C17H15F3N2O3S/c1-11-21(2)15-8-5-13(17(18,19)20)9-16(15)22(11)10-12-3-6-14(7-4-12)26(23,24)25/h3-9H,10H2,1-2H3

Property Name	Value
Molecular Formula	C17H16F3N2O3S1
Molecular Weight	384.08
AlogP	2.75
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	66.01
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H16F3N2O3S1

Molecular Weight

384.08

AlogP

2.75

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

66.01

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68959-22-8
NORMAN SUSDAT
PubChem	111952
ChemSpider	98540.0

Resources

Reference

CAS NUMBER

68959-22-8

NORMAN SUSDAT

PubChem

111952

ChemSpider

98540.0

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

1H-BENZIMIDAZOLIUM, 1,2-DIMETHYL-3-[(4-SULFOPHENYL)METHYL]-5-(TRIFLUOROMETHYL)-, INNER SALT

Structure

Physicochemical Descriptors

Cross References