EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240415


InChI Key	ANWMSCHRMRJYNM-UHFFFAOYSA-N
Smiles	OCCN(COc1nsc2ccccc12)C1CCCCC1
InChI	InChI=1S/C16H22N2O2S/c19-11-10-18(13-6-2-1-3-7-13)12-20-16-14-8-4-5-9-15(14)21-17-16/h4-5,8-9,13,19H,1-3,6-7,10-12H2

InChI Key

ANWMSCHRMRJYNM-UHFFFAOYSA-N

Smiles

OCCN(COc1nsc2ccccc12)C1CCCCC1

InChI

InChI=1S/C16H22N2O2S/c19-11-10-18(13-6-2-1-3-7-13)12-20-16-14-8-4-5-9-15(14)21-17-16/h4-5,8-9,13,19H,1-3,6-7,10-12H2

Property Name	Value
Molecular Formula	C16H22N2O2S1
Molecular Weight	306.14
AlogP	3.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	45.59
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22N2O2S1

Molecular Weight

306.14

AlogP

3.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

45.59

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	94087-26-0
NORMAN SUSDAT
PubChem	53446854
ChemSpider	21166637.0

Resources

Reference

CAS NUMBER

94087-26-0

NORMAN SUSDAT

PubChem

53446854

ChemSpider

21166637.0

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)CYCLOHEXYLAMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References