EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C9C204973M
EPA CompTox	DTXSID60861311

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C9C204973M

EPA CompTox

DTXSID60861311


InChI Key	SRARDYUHGVMEQI-PXNSSMCTSA-N
Smiles	CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@@H]1C
InChI	InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20-/m0/s1

InChI Key

SRARDYUHGVMEQI-PXNSSMCTSA-N

Smiles

CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@@H]1C

InChI

InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20-/m0/s1

Property Name	Value
Molecular Formula	C21H28N2OS
Molecular Weight	356.19
AlogP	4.44
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	23.55
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H28N2OS

Molecular Weight

356.19

AlogP

4.44

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

23.55

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	86052-04-2
NORMAN SUSDAT
FDA SRS	C9C204973M

Resources

Reference

CAS NUMBER

86052-04-2

NORMAN SUSDAT

FDA SRS

C9C204973M

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

3-METHYLTHIOFENTANYL

Structure

Physicochemical Descriptors

Cross References