EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	621RT200TO
EPA CompTox	DTXSID70864474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

621RT200TO

EPA CompTox

DTXSID70864474


InChI Key	MMNICIJVQJJHHF-UHFFFAOYSA-N
Smiles	O=C(OCCN1CCCCCC1)C(C2=CSC=C2)C3CCCCC3
InChI	InChI=1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

InChI Key

MMNICIJVQJJHHF-UHFFFAOYSA-N

Smiles

O=C(OCCN1CCCCCC1)C(C2=CSC=C2)C3CCCCC3

InChI

InChI=1/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

Property Name	Value
Molecular Formula	C20H31NO2S
Molecular Weight	349.21
AlogP	4.83
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	29.54
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H31NO2S

Molecular Weight

349.21

AlogP

4.83

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

29.54

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	14176-10-4
NORMAN SUSDAT
FDA SRS	621RT200TO
PubChem	66384

Resources

Reference

CAS NUMBER

14176-10-4

NORMAN SUSDAT

FDA SRS

621RT200TO

PubChem

66384

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

CETIEDIL

Structure

Physicochemical Descriptors

Cross References