EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N52O84U83Z
EPA CompTox	DTXSID5042083

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N52O84U83Z

EPA CompTox

DTXSID5042083


InChI Key	UGWALRUNBSBTGI-WFHKGYGGSA-N
Smiles	CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C
InChI	InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20?/m1/s1

InChI Key

UGWALRUNBSBTGI-WFHKGYGGSA-N

Smiles

CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C

InChI

InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20?/m1/s1

Property Name	Value
Molecular Formula	C23H24O4S1
Molecular Weight	396.14
AlogP	4.78
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	56.51
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H24O4S1

Molecular Weight

396.14

AlogP

4.78

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

56.51

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	58769-20-3
NORMAN SUSDAT
FDA SRS	N52O84U83Z
PubChem	6434575
ChemSpider	520453.0

Resources

Reference

CAS NUMBER

58769-20-3

NORMAN SUSDAT

FDA SRS

N52O84U83Z

PubChem

6434575

ChemSpider

520453.0

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

KADETHRIN

Structure

Physicochemical Descriptors

Cross References