EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240448

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240448


InChI Key	NUJYXMDEPJKZDB-UHFFFAOYSA-N
Smiles	CN(CCO)COc1nsc2ccccc12
InChI	InChI=1S/C11H14N2O2S/c1-13(6-7-14)8-15-11-9-4-2-3-5-10(9)16-12-11/h2-5,14H,6-8H2,1H3

InChI Key

NUJYXMDEPJKZDB-UHFFFAOYSA-N

Smiles

CN(CCO)COc1nsc2ccccc12

InChI

InChI=1S/C11H14N2O2S/c1-13(6-7-14)8-15-11-9-4-2-3-5-10(9)16-12-11/h2-5,14H,6-8H2,1H3

Property Name	Value
Molecular Formula	C11H14N2O2S1
Molecular Weight	238.08
AlogP	1.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	45.59
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H14N2O2S1

Molecular Weight

238.08

AlogP

1.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

45.59

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94087-78-2
NORMAN SUSDAT
PubChem	53423485
ChemSpider	21166654.0

Resources

Reference

CAS NUMBER

94087-78-2

NORMAN SUSDAT

PubChem

53423485

ChemSpider

21166654.0

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...

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Last update: Monday, 3 November 2025

2-(((1,2-BENZISOTHIAZOL-3-YLOXY)METHYL)METHYLAMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References