EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QF5SX7N6RQ
EPA CompTox	DTXSID80967541

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QF5SX7N6RQ

EPA CompTox

DTXSID80967541


InChI Key	AOKXEGLNJFYAGV-UHFFFAOYSA-N
Smiles	N=1C=2C=CC(OCC)=CC2SC1N(C)C
InChI	InChI=1/C11H14N2OS/c1-4-14-8-5-6-9-10(7-8)15-11(12-9)13(2)3/h5-7H,4H2,1-3H3

InChI Key

AOKXEGLNJFYAGV-UHFFFAOYSA-N

Smiles

N=1C=2C=CC(OCC)=CC2SC1N(C)C

InChI

InChI=1/C11H14N2OS/c1-4-14-8-5-6-9-10(7-8)15-11(12-9)13(2)3/h5-7H,4H2,1-3H3

Property Name	Value
Molecular Formula	C11H14N2OS
Molecular Weight	222.08
AlogP	2.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	25.36
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14N2OS

Molecular Weight

222.08

AlogP

2.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

25.36

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5304-29-0
NORMAN SUSDAT
FDA SRS	QF5SX7N6RQ
PubChem	79190

Resources

Reference

CAS NUMBER

5304-29-0

NORMAN SUSDAT

FDA SRS

QF5SX7N6RQ

PubChem

79190

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

6-ETHOXY-N,N-DIMETHYLBENZOTHIAZOL-2-AMINE

Structure

Physicochemical Descriptors

Cross References