EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G8XMQ283Y8
EPA CompTox	DTXSID0067551

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G8XMQ283Y8

EPA CompTox

DTXSID0067551


InChI Key	FDUCVSFKFRCLCP-UHFFFAOYSA-N
Smiles	CCn1c(C)[n+](CCCS(=O)(=O)[O-])c2cc(c(Cl)cc12)C(F)(F)F
InChI	InChI=1S/C14H16ClF3N2O3S/c1-3-19-9(2)20(5-4-6-24(21,22)23)12-7-10(14(16,17)18)11(15)8-13(12)19/h7-8H,3-6H2,1-2H3

InChI Key

FDUCVSFKFRCLCP-UHFFFAOYSA-N

Smiles

CCn1c(C)[n+](CCCS(=O)(=O)[O-])c2cc(c(Cl)cc12)C(F)(F)F

InChI

InChI=1S/C14H16ClF3N2O3S/c1-3-19-9(2)20(5-4-6-24(21,22)23)12-7-10(14(16,17)18)11(15)8-13(12)19/h7-8H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C14H16ClF3N2O3S
Molecular Weight	384.05
AlogP	2.86
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	66.01
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H16ClF3N2O3S

Molecular Weight

384.05

AlogP

2.86

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

66.01

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	30377-68-5
NORMAN SUSDAT
FDA SRS	G8XMQ283Y8
PubChem	3035340
ChemSpider	2299617.0

Resources

Reference

CAS NUMBER

30377-68-5

NORMAN SUSDAT

FDA SRS

G8XMQ283Y8

PubChem

3035340

ChemSpider

2299617.0

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, 6-CHLORO-1-ETHYL-2-METHYL-3-(3-SULFOPROPYL)-5-(TRIFLUOROMETHYL)-, INNER SALT

Structure

Physicochemical Descriptors

Cross References