EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NF684LIF79
EPA CompTox	DTXSID90861243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NF684LIF79

EPA CompTox

DTXSID90861243


InChI Key	YPOXDUYRRSUFFG-UHFFFAOYSA-N
Smiles	CCC(=O)N(c1ccccc1)C1CCN([C@@H](C)Cc2cccs2)CC1
InChI	InChI=1/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3

InChI Key

YPOXDUYRRSUFFG-UHFFFAOYSA-N

Smiles

CCC(=O)N(c1ccccc1)C1CCN([C@@H](C)Cc2cccs2)CC1

InChI

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

Property Name	Value
Molecular Formula	C21H28N2OS
Molecular Weight	356.19
AlogP	4.59
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

4.59

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

23.55

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	103963-66-2
NORMAN SUSDAT
FDA SRS	NF684LIF79
PubChem	62309
ChemSpider	56104.0

Resources

Reference

CAS NUMBER

103963-66-2

NORMAN SUSDAT

FDA SRS

NF684LIF79

PubChem

62309

ChemSpider

56104.0

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

ALPHA-METHYLTHIOFENTANYL

Structure

Physicochemical Descriptors

Cross References