EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	098633Q42P
EPA CompTox	DTXSID001029568

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

098633Q42P

EPA CompTox

DTXSID001029568


InChI Key	XAKKNLNAJBNLPC-MAYKBZFQSA-N
Smiles	CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOCF)/c3nc(sn3)N)SC1)C(=O)[O-])CC(=O)N
InChI	InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1

InChI Key

XAKKNLNAJBNLPC-MAYKBZFQSA-N

Smiles

CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOCF)/c3nc(sn3)N)SC1)C(=O)[O-])CC(=O)N

InChI

InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1

Property Name	Value
Molecular Formula	C20H26F1N8O6S2
Molecular Weight	556.13
AlogP	-0.6
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	211.23
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C20H26F1N8O6S2

Molecular Weight

556.13

AlogP

-0.6

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

211.23

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	116853-25-9
NORMAN SUSDAT
FDA SRS	098633Q42P
PubChem	6536774
ChemSpider	5020189.0

Resources

Reference

CAS NUMBER

116853-25-9

NORMAN SUSDAT

FDA SRS

098633Q42P

PubChem

6536774

ChemSpider

5020189.0

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

CEFLUPRENAM

Structure

Physicochemical Descriptors

Cross References