EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EZS25YQZ32
EPA CompTox	DTXSID30240452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EZS25YQZ32

EPA CompTox

DTXSID30240452


InChI Key	GZCHAXSDZLOSHJ-UHFFFAOYSA-N
Smiles	CCN(CC)COc1nsc2ccccc12
InChI	InChI=1S/C12H16N2OS/c1-3-14(4-2)9-15-12-10-7-5-6-8-11(10)16-13-12/h5-8H,3-4,9H2,1-2H3

InChI Key

GZCHAXSDZLOSHJ-UHFFFAOYSA-N

Smiles

CCN(CC)COc1nsc2ccccc12

InChI

InChI=1S/C12H16N2OS/c1-3-14(4-2)9-15-12-10-7-5-6-8-11(10)16-13-12/h5-8H,3-4,9H2,1-2H3

Property Name	Value
Molecular Formula	C12H16N2O1S1
Molecular Weight	236.1
AlogP	2.97
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	25.36
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16N2O1S1

Molecular Weight

236.1

AlogP

2.97

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

25.36

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94087-87-3
NORMAN SUSDAT
FDA SRS	EZS25YQZ32
PubChem	16205960
ChemSpider	17334140.0

Resources

Reference

CAS NUMBER

94087-87-3

NORMAN SUSDAT

FDA SRS

EZS25YQZ32

PubChem

16205960

ChemSpider

17334140.0

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

((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)(DIETHYL)AMINE

Structure

Physicochemical Descriptors

Cross References