EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W5K3712F4H
EPA CompTox	DTXSID50176527

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W5K3712F4H

EPA CompTox

DTXSID50176527


InChI Key	YUOZKOLALXNELS-SQVYRKCQSA-N
Smiles	CC(=O)S[C@@H]1CC2=CC(=O)C[C@H](SC(=O)C)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChI	InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1

InChI Key

YUOZKOLALXNELS-SQVYRKCQSA-N

Smiles

CC(=O)S[C@@H]1CC2=CC(=O)C[C@H](SC(=O)C)[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12

InChI

InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1

Property Name	Value
Molecular Formula	C24H34O4S2
Molecular Weight	450.19
AlogP	4.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H34O4S2

Molecular Weight

450.19

AlogP

4.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	2205-73-4
NORMAN SUSDAT
FDA SRS	W5K3712F4H
PubChem	16626
ChemSpider	15763.0

Resources

Reference

CAS NUMBER

2205-73-4

NORMAN SUSDAT

FDA SRS

W5K3712F4H

PubChem

16626

ChemSpider

15763.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TIOMESTERONE

Structure

Physicochemical Descriptors

Cross References