EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	26Y8H6WPAW
EPA CompTox	DTXSID4046107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

26Y8H6WPAW

EPA CompTox

DTXSID4046107


InChI Key	WQYRHRAZNNRDIA-UHFFFAOYSA-N
Smiles	S=C(C1=CC=C(O)C(OC)=C1)N2CCOCC2
InChI	InChI=1/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3

InChI Key

WQYRHRAZNNRDIA-UHFFFAOYSA-N

Smiles

S=C(C1=CC=C(O)C(OC)=C1)N2CCOCC2

InChI

InChI=1/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3

Property Name	Value
Molecular Formula	C12H15NO3S
Molecular Weight	253.08
AlogP	1.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.93
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H15NO3S

Molecular Weight

253.08

AlogP

1.41

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.93

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	17692-71-6
NORMAN SUSDAT
FDA SRS	26Y8H6WPAW
PubChem	72146

Resources

Reference

CAS NUMBER

17692-71-6

NORMAN SUSDAT

FDA SRS

26Y8H6WPAW

PubChem

72146

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

VANITIOLIDE

Structure

Physicochemical Descriptors

Cross References