EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	97I0692RNT
EPA CompTox	DTXSID30207368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

97I0692RNT

EPA CompTox

DTXSID30207368


InChI Key	HGXLJRWXCXSEJO-GMSGAONNSA-N
Smiles	Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O
InChI	InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1

InChI Key

HGXLJRWXCXSEJO-GMSGAONNSA-N

Smiles

Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O

InChI

InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1

Property Name	Value
Molecular Formula	C13H13F3N6O4S3
Molecular Weight	470.01
AlogP	1.13
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	133.8
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C13H13F3N6O4S3

Molecular Weight

470.01

AlogP

1.13

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

133.8

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	58665-96-6
NORMAN SUSDAT
FDA SRS	97I0692RNT
PubChem	40240
ChemSpider	36777.0

Resources

Reference

CAS NUMBER

58665-96-6

NORMAN SUSDAT

FDA SRS

97I0692RNT

PubChem

40240

ChemSpider

36777.0

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

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Structure

Physicochemical Descriptors

Cross References