EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6XA85N260
EPA CompTox	DTXSID40110016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6XA85N260

EPA CompTox

DTXSID40110016


InChI Key	DASYMCLQENWCJG-XUKDPADISA-N
Smiles	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/c3csc(n3)N)SC1)C(=O)OCOC(=O)C(C)(C)C
InChI	InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1

InChI Key

DASYMCLQENWCJG-XUKDPADISA-N

Smiles

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/c3csc(n3)N)SC1)C(=O)OCOC(=O)C(C)(C)C

InChI

InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1

Property Name	Value
Molecular Formula	C20H25N5O7S2
Molecular Weight	511.12
AlogP	1.51
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	166.73
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H25N5O7S2

Molecular Weight

511.12

AlogP

1.51

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

166.73

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	65243-33-6
NORMAN SUSDAT
FDA SRS	F6XA85N260
PubChem	5486182
ChemSpider	4588888.0

Resources

Reference

CAS NUMBER

65243-33-6

NORMAN SUSDAT

FDA SRS

F6XA85N260

PubChem

5486182

ChemSpider

4588888.0

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

CEFETAMET PIVOXIL

Structure

Physicochemical Descriptors

Cross References