EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TU308VI4JY
EPA CompTox	DTXSID10195653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TU308VI4JY

EPA CompTox

DTXSID10195653


InChI Key	WZDNYEOVHXYLBX-UHFFFAOYSA-M
Smiles	O=S([O-])OC1=CC=C(Cl)C=C1.O(C=1C=CC=CC1)CC[N+](C)(C)CC=2SC=CC2
InChI	InChI=1/C15H20NOS.C6H5ClO3S/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;7-5-1-3-6(4-2-5)10-11(8)9/h3-9,12H,10-11,13H2,1-2H3;1-4H,(H,8,9)/q+1;/p-1

InChI Key

WZDNYEOVHXYLBX-UHFFFAOYSA-M

Smiles

O=S([O-])OC1=CC=C(Cl)C=C1.O(C=1C=CC=CC1)CC[N+](C)(C)CC=2SC=CC2

InChI

InChI=1/C15H20NOS.C6H5ClO3S/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14;7-5-1-3-6(4-2-5)10-11(8)9/h3-9,12H,10-11,13H2,1-2H3;1-4H,(H,8,9)/q+1;/p-1

Property Name	Value
Molecular Formula	C15H20NOS
Molecular Weight	453.08
AlogP	4.92
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	58.59
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C15H20NOS

Molecular Weight

453.08

AlogP

4.92

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

58.59

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	4304-40-9
NORMAN SUSDAT
FDA SRS	TU308VI4JY
PubChem	20293

Resources

Reference

CAS NUMBER

4304-40-9

NORMAN SUSDAT

FDA SRS

TU308VI4JY

PubChem

20293

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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