EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20860966

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20860966


InChI Key	YEESKJGWJFYOOK-IJHYULJSSA-N
Smiles	CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChI	InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

InChI Key

YEESKJGWJFYOOK-IJHYULJSSA-N

Smiles

CCCCC/C=CC/C=CC=CC=C[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O

InChI

InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1

Property Name	Value
Molecular Formula	C25H40N2O6S
Molecular Weight	496.26
AlogP	4.27
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	20.0
Polar Surface Area	153.44
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H40N2O6S

Molecular Weight

496.26

AlogP

4.27

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

20.0

Polar Surface Area

153.44

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	73836-78-9
NORMAN SUSDAT
PubChem	5280878

Resources

Reference

CAS NUMBER

73836-78-9

NORMAN SUSDAT

PubChem

5280878

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

LTD

Structure

Physicochemical Descriptors

Cross References