EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R49R81TMFY
EPA CompTox	DTXSID5058145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R49R81TMFY

EPA CompTox

DTXSID5058145


InChI Key	HMIBKHHNXANVHR-UHFFFAOYSA-N
Smiles	CN(C)C(=O)SCCCCOc1ccccc1
InChI	InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

InChI Key

HMIBKHHNXANVHR-UHFFFAOYSA-N

Smiles

CN(C)C(=O)SCCCCOc1ccccc1

InChI

InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C13H19N1O2S1
Molecular Weight	253.11
AlogP	3.26
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	29.54
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H19N1O2S1

Molecular Weight

253.11

AlogP

3.26

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

29.54

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	62850-32-2
NORMAN SUSDAT
FDA SRS	R49R81TMFY
PubChem	44178
ChemSpider	40198.0

Resources

Reference

CAS NUMBER

62850-32-2

NORMAN SUSDAT

FDA SRS

R49R81TMFY

PubChem

44178

ChemSpider

40198.0

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

FENOTHIOCARB

Structure

Physicochemical Descriptors

Cross References