EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CLD53YB4XS
EPA CompTox	DTXSID50240414

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CLD53YB4XS

EPA CompTox

DTXSID50240414


InChI Key	WEWBIJGRAIWBLG-UHFFFAOYSA-N
Smiles	CCCCN(CCO)COc1nsc2ccccc12
InChI	InChI=1S/C14H20N2O2S/c1-2-3-8-16(9-10-17)11-18-14-12-6-4-5-7-13(12)19-15-14/h4-7,17H,2-3,8-11H2,1H3

InChI Key

WEWBIJGRAIWBLG-UHFFFAOYSA-N

Smiles

CCCCN(CCO)COc1nsc2ccccc12

InChI

InChI=1S/C14H20N2O2S/c1-2-3-8-16(9-10-17)11-18-14-12-6-4-5-7-13(12)19-15-14/h4-7,17H,2-3,8-11H2,1H3

Property Name	Value
Molecular Formula	C14H20N2O2S1
Molecular Weight	280.12
AlogP	2.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	45.59
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H20N2O2S1

Molecular Weight

280.12

AlogP

2.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

45.59

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	94087-25-9
NORMAN SUSDAT
FDA SRS	CLD53YB4XS
PubChem	53423483
ChemSpider	21166636.0

Resources

Reference

CAS NUMBER

94087-25-9

NORMAN SUSDAT

FDA SRS

CLD53YB4XS

PubChem

53423483

ChemSpider

21166636.0

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)BUTYLAMINO)ETHANOL

Structure

Physicochemical Descriptors

Cross References