EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6Y556547YY
EPA CompTox	DTXSID00869634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6Y556547YY

EPA CompTox

DTXSID00869634


InChI Key	WSYVIAQNTFPTBI-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(=O)N1CCSC1COc2ccccc2OC
InChI	InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3

InChI Key

WSYVIAQNTFPTBI-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(=O)N1CCSC1COc2ccccc2OC

InChI

InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3

Property Name	Value
Molecular Formula	C16H21N1O5S1
Molecular Weight	339.11
AlogP	1.93
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	65.07
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H21N1O5S1

Molecular Weight

339.11

AlogP

1.93

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

65.07

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	119637-67-1
NORMAN SUSDAT
FDA SRS	6Y556547YY

Resources

Reference

CAS NUMBER

119637-67-1

NORMAN SUSDAT

FDA SRS

6Y556547YY

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

MOGUISTEINE

Structure

Physicochemical Descriptors

Cross References