EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3642W81J7A
EPA CompTox	DTXSID301023907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3642W81J7A

EPA CompTox

DTXSID301023907


InChI Key	OFKRKCHCYWQZLY-XHBSWPGZSA-N
Smiles	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3cccc(c3)NS(=O)(=O)C)N)SC1)C(=O)O
InChI	InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1

InChI Key

OFKRKCHCYWQZLY-XHBSWPGZSA-N

Smiles

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3cccc(c3)NS(=O)(=O)C)N)SC1)C(=O)O

InChI

InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1

Property Name	Value
Molecular Formula	C17H20N4O6S2
Molecular Weight	440.08
AlogP	0.66
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	162.39
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H20N4O6S2

Molecular Weight

440.08

AlogP

0.66

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

162.39

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	54818-11-0
NORMAN SUSDAT
FDA SRS	3642W81J7A
PubChem	68718
ChemSpider	61968.0

Resources

Reference

CAS NUMBER

54818-11-0

NORMAN SUSDAT

FDA SRS

3642W81J7A

PubChem

68718

ChemSpider

61968.0

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

CEFSUMIDE

Structure

Physicochemical Descriptors

Cross References