EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YBN90877RI
EPA CompTox	DTXSID20215710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YBN90877RI

EPA CompTox

DTXSID20215710


InChI Key	KRVABEGPNKGLOT-UHFFFAOYSA-N
Smiles	Nc1c(cc(c(c1)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N
InChI	InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)

InChI Key

KRVABEGPNKGLOT-UHFFFAOYSA-N

Smiles

Nc1c(cc(c(c1)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N

InChI

InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)

Property Name	Value
Molecular Formula	C7H8F3N3O4S2
Molecular Weight	318.99
AlogP	-0.42
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	146.34
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C7H8F3N3O4S2

Molecular Weight

318.99

AlogP

-0.42

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

146.34

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	654-62-6
NORMAN SUSDAT
FDA SRS	YBN90877RI
PubChem	69561
ChemSpider	62765.0

Resources

Reference

CAS NUMBER

654-62-6

NORMAN SUSDAT

FDA SRS

YBN90877RI

PubChem

69561

ChemSpider

62765.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-DISULFAMYL-5-TRIFLUOROMETHYLANILINE

Structure

Physicochemical Descriptors

Cross References